Crystallography Open Database

Information card for entry 4081136

Preview

Coordinates	4081136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H59 Cl10 Os P3
Calculated formula	C63 H58 Cl10 Os P3
SMILES	[Os]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)=C=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)/C=C/C.ClCCl.ClCCl.ClCCl.ClCCl
Title of publication	Conversion of a Hydrido‒Butenylcarbyne Complex to η2-Allene-Coordinated Complexes and Metallabenzenes
Authors of publication	Chen, Jinxiang; Zhang, Chunhong; Xie, Tingwan; Wen, Ting Bin; Zhang, Hong; Xia, Haiping
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3993
a	12.8579 ± 0.0005 Å
b	18.4297 ± 0.0008 Å
c	26.2219 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6213.7 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0557
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081136.cif
88003	2013-08-27	cif/ Adding structures of 4081136 via cif-deposit CGI script.	4081136.cif