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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >A new phosphorothioic triamide structure: P(S)[NHCH2C6H5]3
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A new phosphorothioic triamide structure: P(S)[NHCH2C6H5]3

机译：硫代磷酸三酰胺的新结构：P（S）[NHCH2C6H5] 3

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摘要

The structure of N,N′,N′′-tribenzylphosphorothioic triamide, C21H24N3PS, (I), and analysis of the bond-angle sums at the N atoms for this compound, and for 74 structures with a P(S)[N]3 skeleton and the N atom in a three-coordinate geometry found in the Cambridge Structural Database [CSD; Groom & Allen (2014). Angew. Chem. Int. Ed.53, 662–671], are reported. For (I), the bond-angle sum at one of the N atoms [359?(1)°] shows a nearly planar configuration, while the other two show a nonplanar geometry with bond-angle sums of 342?(1) and 347?(1)°. The location of the atoms attached to the nonplanar N atoms suggests an anti orientation of the corresponding lone electron pairs (LEPs) on these N atoms with respect to the P=S group. For 74 structures with a P(S)[N]3 skeleton and with the N atom in a three-coordinate geometry, the bond-angle sums at the N atoms were found to be in the range 293–360°. Among 307 such three-coordinate N atoms, 39% (120 N atoms) have bond-angle sums in the range 359–360°, in accordance with sp2 hybridization, and 45% (138 N atoms) have bond-angle sums in the range 352–359°, with hybridization close to sp2. For the orientation of the LEP with respect to the P=S group, the anti orientation was found to be a general rule for N atoms, with the corresponding bond-angle sums deviating by more than 8° from the planar value of 360°. In the title structure, the S atom takes part in intermolecular (N—H...)(N—H...)S hydrogen bonds, connecting the molecules into extended chains parallel to the b axis. The co-operation of one N atom in an N—H...S hydrogen bond as an H-atom donor, and in an N—H...N hydrogen bond as an acceptor, is a novel feature of the crystal structure.
机译：N，N′，N′-三苄基硫代硫代三酰胺的结构，C21H24N3PS，（I）以及该化合物以及74个具有P（S）[N]的结构在N原子处的键角和的分析。剑桥结构数据库[CSD; 3坐标中的3个骨架和N原子]新郎与艾伦（2014）。 Angew。化学诠释ed.53，662–671]。对于（I），在N个原子之一[359？（1）°]处的键角总和显示为近乎平面的构型，而其他两个原子显示为342？（1）的键角总和为非平面几何形状。 347？（1）°。附着在非平面N原子上的原子的位置表明，在这些N原子上，相对于P = S基团，相应的孤电子对（LEP）呈反方向。对于具有P（S）[N] 3骨架且N原子为三坐标几何的74个结构，发现N原子处的键角和在293-360°范围内。根据sp2杂交，在307个这样的三坐标N原子中，有39％（120 N个原子）的键角总和在359-360°之间，而45％（138 N个原子）的键角总和在39-360°之间。范围为352–359°，杂交接近sp2。对于LEP相对于P ＝ S基团的取向，发现反取向是N原子的一般规则，相应的键角和与360°的平面值相差超过8°。在标题结构中，S原子参与分子间（NH ...）（NH ...）S氢键，将分子连接成平行于b轴的延伸链。 NH ... S氢键作为H原子供体，而NH ... N氢键作为受体的一个N原子的合作是晶体结构的新特征。

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