Crystallography Open Database

Information card for entry 4087757

Preview

Coordinates	4087757.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NiCl2dppb
Formula	C30 H24 Br0 Cl2 Ni P2
Calculated formula	C30 H24 Cl2 Ni P2
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccccc2[P](c2ccccc2)(c2ccccc2)[Ni]1(Cl)Cl
Title of publication	Halogen Photoelimination from Monomeric Nickel(III) Complexes Enabled by the Secondary Coordination Sphere
Authors of publication	Hwang, Seung Jun; Anderson, Bryce L.; Powers, David C.; Maher, Andrew G.; Hadt, Ryan G.; Nocera, Daniel G.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4766
a	15.0451 ± 0.0008 Å
b	9.6692 ± 0.0006 Å
c	18.4342 ± 0.0011 Å
α	90°
β	104.426 ± 0.003°
γ	90°
Cell volume	2597.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2307
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236987 (current)	2019-11-24	cif/ Adding structures of 4087755, 4087756, 4087757, 4087758 via cif-deposit CGI script.	4087757.cif