Crystallography Open Database

Information card for entry 4076412

Preview

Coordinates	4076412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H55 Cl P3 Re
Calculated formula	C38 H55 Cl P3 Re
SMILES	[Re]12(Cl)([P](c3ccccc3)(C)C)([P](c3ccccc3)(C)C)([P](c3ccccc3)(C)C)C=CC(=[C]1=C2CCCCC)C(C)(C)C
Title of publication	Hydrogen Shift Reactions of Rhenium Hydrido Carbyne Complexes
Authors of publication	Chen, Jiangxi; Shi, Chuan; Sung, Herman Ho-Yung; Williams, Ian Duncan; Lin, Zhenyang; Jia, Guochen
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1817
a	9.7693 ± 0.0001 Å
b	10.0002 ± 0.0001 Å
c	38.8107 ± 0.0004 Å
α	90°
β	95.089 ± 0.001°
γ	90°
Cell volume	3776.66 ± 0.07 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	5
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	0.0497
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178653 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64.	4076412.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076412.cif
51951	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076411, 4076412 via cif-deposit CGI script.	4076412.cif