Crystallography Open Database

Information card for entry 4087755

Preview

Coordinates	4087755.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NiCl3dppb
Formula	C30 H24 Cl3 Ni P2
Calculated formula	C30 H24 Cl3 Ni P2
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccccc2[P](c2ccccc2)(c2ccccc2)[Ni]1(Cl)(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	9.7441 ± 0.0009 Å
b	14.7302 ± 0.0014 Å
c	10.2714 ± 0.0009 Å
α	90°
β	113.297 ± 0.0017°
γ	90°
Cell volume	1354.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
236987 (current)	2019-11-24	cif/ Adding structures of 4087755, 4087756, 4087757, 4087758 via cif-deposit CGI script.	4087755.cif