HBr or not HBr? That is the question: crystal structure of 6‐hydroxy‐1,4‐diazepane‐1,4‐diium dibromide redetermined

Piontek Mateusz; Morgenstern Bernd; Steinbrück Nils; Oberhausen Bastian; Kickelbick Guido; Hegetschweiler Kaspar

首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >HBr or not HBr? That is the question: crystal structure of 6‐hydroxy‐1,4‐diazepane‐1,4‐diium dibromide redetermined

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HBr or not HBr? That is the question: crystal structure of 6‐hydroxy‐1,4‐diazepane‐1,4‐diium dibromide redetermined

机译：HBr还是不是HBr？这是问题：6-羟基-1,4-二氮杂己烷-1,4-杜溴化镁的晶体结构已重新定义

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Liu et al. [ Chin. J. Struct. Chem . (1996). 15 , 371–373] reported the structure of 6‐hydroxy‐1,4‐diazepane di(hydrogen bromide), C 5 H 12 N 2 O·2HBr, which was interpreted in terms of neutral diazepane and HBr molecules. We found, however, ample evidence that the formation of an organic salt, consisting of a diammonium cation and two bromide anions, is more plausible. This interpretation is also in agreement with thermogravimetric analysis and with the observed solution behaviour. The crystal structure of 6‐hydroxy‐1,4‐diazepane‐1,4‐diium dibromide, C 5 H 14 N 2 O 2+ ·2Br ? , measured at 142?K, crystallized in the orthorhombic space group P 2 1 2 1 2 1 . The structure displays O—H…Br and N—H…Br hydrogen bonding. Contact distances are given. A search in the Cambridge Structural Database for the singly‐bonded H—Br moiety revealed a total of 69 structures. The question, whether these structures really include HBr as neutral molecules or rather Br ? anions and a protonated substrate such as an amine, is addressed.

机译：刘等人。 [ 下巴。 J. STRACH。化学。（1996）。图15,371-373报道了6-羟基-1,4-二氮杂己烷二（溴化氢）的结构，C 5 H 12 N 2 O·2HBR，其在中性二氮己烷和HBR分子方面被解释。然而，我们发现充足的证据表明，由二铵阳离子和两个溴化物阴离子形成有机盐的形成更加合理。这种解释也与热重分析和观察到的解决方案行为一致。 6-羟基-1,4-二氮杂己烷-1,4-杜溴二铵的晶体结构，C 5 H 14 N 2 O 2+·2BR？以142·k测量，在正交间空间组P 2 11 2 1中结晶。该结构显示O-H ... BR和N-H ... BR氢键。给出了接触距离。在剑桥结构数据库中搜索单键合的H-BR部分，总共揭示了69种结构。问题，这些结构是否真的包括HBR作为中性分子或相当的BR？解决阴离子和质子化衬底，例如胺。

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《Acta crystallographica. Section C, Structural chemistry.》 |2019年第6期|共7页
作者
Piontek Mateusz; Morgenstern Bernd; Steinbrück Nils; Oberhausen Bastian; Kickelbick Guido; Hegetschweiler Kaspar;
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Inorganic Chemistry Universit?t des Saarlandes Campus C4.1 66123 Saarbrücken Germany;

Inorganic Chemistry Universit?t des Saarlandes Campus C4.1 66123 Saarbrücken Germany;

Inorganic Solid State Chemistry Universit?t des Saarlandes Campus C4.1 66123 Saarbrücken Germany;

Inorganic Solid State Chemistry Universit?t des Saarlandes Campus C4.1 66123 Saarbrücken Germany;

Inorganic Solid State Chemistry Universit?t des Saarlandes Campus C4.1 66123 Saarbrücken Germany;

Inorganic Chemistry Universit?t des Saarlandes Campus C4.1 66123 Saarbrücken Germany;

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正文语种 eng
中图分类晶体学;
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dihydrobromide; crystal structure; protonated diamine; misinterpreted H atom; series‐termination error;

机译：二氢硼溴化物;晶体结构;质子化二胺;误解的H原子;系列终止错误;

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1. HBr or not HBr? That is the question: crystal structure of 6‐hydroxy‐1,4‐diazepane‐1,4‐diium dibromide redetermined [J] . Piontek Mateusz, Morgenstern Bernd, Steinbrück Nils, Acta crystallographica. Section C, Structural chemistry. . 2019,第6期

机译：HBr还是不是HBr？这是问题：6-羟基-1,4-二氮杂己烷-1,4-杜溴化镁的晶体结构已重新定义
2. Dihydrogen phosphate and hydrogen sulphate of 1,4-dimethyl-1,4- diazabicyclo[2.2.2]octane-1,4-diium: Crystal structures, hydrogen bonding and infrared spectra [J] . Kaman O., Smr?ok L., Císa?ová I., Journal of chemical crystallography . 2011,第10期

机译：1,4-二甲基-1,4-二氮杂双环[2.2.2]辛烷-1,4-二氢磷酸二氢盐和硫酸氢盐：晶体结构，氢键和红外光谱
3. Dihydrogen Phosphate and Hydrogen Sulphate of 1,4-Dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium: Crystal Structures, Hydrogen Bonding and Infrared Spectra [J] . Journal of Chemical Crystallography . 2011,第10期

机译：1,4-二甲基-1,4-二氮杂双环[2.2.2]辛烷-1,4-二磷酸的磷酸二氢盐和硫酸氢盐：晶体结构，氢键和红外光谱
4. HBr/1,4-dioxane 溶液から誘導されたBDMS を用いた有機合成 [C] . 湯畑康太朗, 松原浩, 石川真一日本化学会春季年会講演予稿集 . 2018

机译：使用衍生自HBr / 1,4-二恶烷溶液的BDMS的有机合成
5. Effect of 1,4-dioxane on the complexation of lanthanides with α-hydroxy-isobutyrate [D] . Kriz, Maria Rebecca 2010

机译：1,4-二恶烷对镧系元素与α-羟基异丁酸酯络合的影响
6. HBr or not HBr? That is the question: crystal structure of 6-hydroxy-14-diazepane-14-diium dibromide redetermined [O] . Mateusz Piontek, Bernd Morgenstern, Nils Steinbrück, -1

机译：氢溴酸吗？这就是问题：重新确定了6-羟基-14-二氮杂-14-二溴化二氢的晶体结构
7. HBr or not HBr? That is the question: crystal structure of 6-hydroxy-1,4-diazepane-1,4-diium dibromide redetermined [O] . Mateusz Piontek, Bernd Morgenstern, Nils Steinbrück, 2019

机译：HBr还是不是HBR？这是问题：6-羟基-1,4-二氮杂-1,4-二溴化镁的晶体结构已重新定义
8. HBr Cleavage of Cubane-1,4-Dicarboxylic Acid. Easy Entry into theNorthwistbrendane(ene) System [R] . Eaton, P. E., Millikan, R., Engel, P. 1990

机译：HBr裂解Cubane-1,4-二羧酸。轻松进入Northwistbrendane（ene）系统

HBr or not HBr? That is the question: crystal structure of 6‐hydroxy‐1,4‐diazepane‐1,4‐diium dibromide redetermined

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