Crystallography Open Database

Information card for entry 4106670

Preview

Coordinates	4106670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 F10 N3 O3 Re
Calculated formula	C20 H14 F10 N3 O3 Re
SMILES	[Re]123(OC(=[O]1)C)(N(c1c(c(c(c(c1F)F)F)F)F)CC[N]2(C)CCN3c1c(c(c(c(c1F)F)F)F)F)C#[O]
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	7.5547 ± 0.0003 Å
b	17.9801 ± 0.0006 Å
c	8.141 ± 0.0003 Å
α	90°
β	96.036 ± 0.002°
γ	90°
Cell volume	1099.7 ± 0.07 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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