Crystallography Open Database

Information card for entry 4122987

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Structure parameters

Formula	C22 H18 F4 N2
Calculated formula	C22 H18 F4 N2
SMILES	N1(C(N(CC1)c1c(F)cccc1F)c1ccc(cc1)C)c1c(F)cccc1F
Title of publication	Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept.
Authors of publication	Kalz, Kai F.; Brinkmeier, Alexander; Dechert, Sebastian; Mata, Ricardo A.; Meyer, Franc
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141117115410006
a	9.0488 ± 0.0017 Å
b	9.7465 ± 0.0018 Å
c	11.796 ± 0.002 Å
α	106.091 ± 0.015°
β	92.927 ± 0.015°
γ	110.799 ± 0.014°
Cell volume	921.4 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	0.915
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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