Crystallography Open Database

Information card for entry 4081137

Preview

Coordinates	4081137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H58 B Cl8 F4 Os P3
Calculated formula	C62 H58 B Cl8 F4 Os P3
SMILES	c1cc(ccc1)[P+](c1ccccc1)(/C(=C/CC)C#[OsH](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-]
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	22.037 ± 0.0005 Å
b	13.7037 ± 0.0003 Å
c	20.4654 ± 0.0004 Å
α	90°
β	91.007 ± 0.002°
γ	90°
Cell volume	6179.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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.	4081137.cif
88004	2013-08-27	cif/ Adding structures of 4081137 via cif-deposit CGI script.	4081137.cif