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Автор(ы): 

Автор(ов): 

1

Параметры публикации

Тип публикации: 

Статья в журнале/сборнике

Название: 

A “Blind Area” in Geometrical Parameters Taken from Crystal Diffraction Data

DOI: 

10.1021/cg5007428

Наименование источника: 

  • Crystal Growth and Design

Обозначение и номер тома: 

v. 14, No 12

Город: 

  • Boston, USA

Издательство: 

  • American Chemical Society Publications

Год издания: 

2014

Страницы: 

6205-6216
Аннотация
Symmetrically independent geometrical parameters of six molecules, viz. benzene C6H6 (D6h), pyridine C5H5N (C2v), diphenyl C6H5–C6H5 (D2), 2,2’-dipyridine C5H4N–C5H4N (C2), naphthalene C10H8 (D2h), ferrocene (C5H5)2Fe (D5), and one substituted (5-C5H5)FeCp’ molecular fragment, were calculated from crystal structures deposited in Cambridge Structural Database (CSD). Average CSD interatomic distances from low-temperature (LT) studies are systematically shortened by 0.01–0.02 Å in comparison with gas electron diffraction results for free molecules; room temperature CSD bond lengths are further reduced relative to LT ones. Bicyclic diphenyl and 2,2’-dipyridine display similar distribution of planar (mostly in special positions) and non-planar molecules with the interring dihedral angle varying up to 49.6o and 46.0o respectively. A strong positive correlation between C–C and Fe–C bond lengths was observed in (5-C5H5)Fe fragments. Bond angle values at neighboring atoms in planar cycles are negatively correlated. In all cases, distributions of CSD data contain a “blind area” where data points are randomly scattered within 0.02–0.04 Å (bond distances) and 2–3o (bond angles) independent to R-factor when R

Библиографическая ссылка: 

Словохотов Ю.Л. A “Blind Area” in Geometrical Parameters Taken from Crystal Diffraction Data // Crystal Growth and Design. 2014. v. 14, No 12. С. 6205-6216.