Crystallography Open Database

Information card for entry 4106671

Preview

Structure parameters

Formula	C19 H14 F10 N3 O3 Re
Calculated formula	C19 H14 F10 N3 O3 Re
SMILES	[Re]123(=O)([O]=C(O1)C)N(c1c(c(c(c(c1F)F)F)F)F)CC[N]2(C)CCN3c1c(c(c(c(c1F)F)F)F)F
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	6.7185 ± 0.0004 Å
b	11.1467 ± 0.0007 Å
c	14.5891 ± 0.0009 Å
α	79.979 ± 0.003°
β	77.514 ± 0.003°
γ	89.983 ± 0.003°
Cell volume	1049.66 ± 0.11 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
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.	4106671.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.	4106671.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106671.cif
53476	2012-04-20	cif/ Adding structures of 4106671 via cif-deposit CGI script.	4106671.cif