Crystallography Open Database

Information card for entry 4106672

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Structure parameters

Formula	C28 H43 Cl N3 O2 Re
Calculated formula	C28 H43 Cl N3 O2 Re
Title of publication	Mechanism for the Activation of Carbon Monoxide via Oxorhenium Complexes
Authors of publication	Jessica L. Smeltz; Paul D. Boyle; Elon A. Ison
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13288 - 13291
a	16.0653 ± 0.0008 Å
b	15.0897 ± 0.0007 Å
c	23.972 ± 0.0011 Å
α	90°
β	96.86 ± 0.003°
γ	90°
Cell volume	5769.7 ± 0.5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
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	0.0899
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106672.cif
178812	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106672.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106672.cif
53477	2012-04-20	cif/ Adding structures of 4106672 via cif-deposit CGI script.	4106672.cif