Crystallography Open Database

Information card for entry 4132088

4132087 << 4132088 >> 4132089

Preview

Coordinates	4132088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H54 N6 Ni2 O
Calculated formula	C39 H54 N6 Ni2 O
SMILES	c1c2CN3[Ni]4(n2[n]2c1C[N]1=C(C=C(C)N([Ni]21[OH]4)c1c(cccc1C(C)C)C(C)C)C)[N](=C(C=C3C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Reductive O<sub>2</sub> Binding at a Dihydride Complex Leading to Redox Interconvertible μ-1,2-Peroxo and μ-1,2-Superoxo Dinickel(II) Intermediates.
Authors of publication	Duan, Peng-Cheng; Manz, Dennis-Helmut; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	14
Pages of publication	4929 - 4939
a	18.5261 ± 0.0008 Å
b	16.442 ± 0.0007 Å
c	13.6294 ± 0.0006 Å
α	90°
β	118.32 ± 0.003°
γ	90°
Cell volume	3654.7 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
242127 (current)	2019-11-26	cif/ Adding structures of 4132085, 4132086, 4132087, 4132088 via cif-deposit CGI script.	4132088.cif