Crystallography Open Database

Information card for entry 1546351

Preview

Coordinates	1546351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H5 F20 N4 Ni O2
Calculated formula	C43 H5 F20 N4 Ni O2
Title of publication	Enhancing the Reactivity of Nickel(II) in Hydrogen Evolution Reactions (HER) by β-Hydrogenation of Porphyrinoid Ligands
Authors of publication	Wu, Zhuo-Yan; Wang, Teng; Meng, Yin-Shan; Rao, Yu; Gao, Song; Zheng, Jie; Wang, Bing-Wu; Zhang, Jun-Long
Journal of publication	Chem. Sci.
Year of publication	2017
a	20.0377 ± 0.0005 Å
b	20.0377 ± 0.0005 Å
c	24.6135 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	8558.5 ± 0.4 Å³
Cell temperature	179.9 ± 0.4 K
Ambient diffraction temperature	179.9 ± 0.4 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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