Crystallography Open Database

Information card for entry 4081135

Preview

Coordinates	4081135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H53 Cl2 O Os P3
Calculated formula	C59 H53 Cl2 O Os P3
SMILES	[Os]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[OH]C(C(=C1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC
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	20.5848 ± 0.0005 Å
b	11.5223 ± 0.0003 Å
c	25.1824 ± 0.0007 Å
α	90°
β	96.117 ± 0.002°
γ	90°
Cell volume	5938.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.233
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4081135.cif
88002	2013-08-27	cif/ Adding structures of 4081135 via cif-deposit CGI script.	4081135.cif