Crystallography Open Database

Information card for entry 4106671

Preview

Coordinates	4106671.cif
Original paper (by DOI)	HTML

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

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