Crystallography Open Database

Information card for entry 7120022

7120021 << 7120022 >> 7120023

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Structure parameters

Formula	C61 H29 Br Co F10 N4 O P
Calculated formula	C61 H29 Br Co F10 N4 O P
SMILES	[Co]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)n4c5c6n3c(C(=c3[n]1c(C(=c1n2c(=C(c2c(F)c(F)c(F)c(F)c2F)c4cc5)cc1)c1c2Oc4c(Br)cccc4c2ccc1)cc3)c1c(F)c(F)c(F)c(F)c1F)cc6
Title of publication	Cobalt corroles with phosphonic acid pendants as catalysts for oxygen and hydrogen evolution from neutral aqueous solution
Authors of publication	Sun, Huiling; Han, Yongzhen; Lei, Haitao; Chen, Mingxing; Cao, Rui
Journal of publication	Chem. Commun.
Year of publication	2017
a	12.431 ± 0.0007 Å
b	27.8731 ± 0.0015 Å
c	28.7605 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	9965.2 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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