Crystallography Open Database

Information card for entry 1546349

Preview

Coordinates	1546349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H8 F20 N4 Ni
Calculated formula	C44 H8 F20 N4 Ni
SMILES	[Ni]123n4c5=C(c6c(F)c(F)c(F)c(F)c6F)c6[n]1c(=C(c1c(F)c(F)c(F)c(F)c1F)c1n2c(C(=c2[n]3c(C(=c4cc5)c3c(F)c(F)c(F)c(F)c3F)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1)cc6
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	15.4001 ± 0.0002 Å
b	15.4001 ± 0.0002 Å
c	15.3253 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3634.6 ± 0.12 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	5
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197954 (current)	2017-06-20	cif/ Adding structures of 1546349, 1546350, 1546351 via cif-deposit CGI script.	1546349.cif