Crystallography Open Database

Information card for entry 7114662

Preview

Coordinates	7114662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H82 Ba O9 P2 Si3
Calculated formula	C34 H82 Ba O9 P2 Si3
Title of publication	Stepwise synthesis of a stable diphosphasilirane and its unexpected dimerization
Authors of publication	Kirsten Reuter; Carsten von Hanisch
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	7709
a	12.266 ± 0.003 Å
b	16.57 ± 0.003 Å
c	23.821 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4841.6 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180260 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/46.	7114662.cif
117966	2014-06-23	cif/ Adding structures of 7114661, 7114662, 7114663 via cif-deposit CGI script.	7114662.cif