Crystallography Open Database

Information card for entry 4348697

Preview

Coordinates	4348697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H148 Br4 N8 Ni4
Calculated formula	C122 H148 Br4 N8 Ni4
Title of publication	Influence of Ring-Expanded N-Heterocyclic Carbenes on the Structures of Half-Sandwich Ni(I) Complexes: An X-ray, Electron Paramagnetic Resonance (EPR), and Electron Nuclear Double Resonance (ENDOR) Study.
Authors of publication	Pelties, Stefan; Carter, Emma; Folli, Andrea; Mahon, Mary F.; Murphy, Damien M.; Whittlesey, Michael K.; Wolf, Robert
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	21
Pages of publication	11006 - 11017
a	17.20713 ± 0.00012 Å
b	16.1735 ± 0.00011 Å
c	39.3886 ± 0.0003 Å
α	90°
β	99.8316 ± 0.0007°
γ	90°
Cell volume	10800.8 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233288 (current)	2019-11-23	cif/ Adding structures of 4348697, 4348698, 4348699, 4348700, 4348701, 4348702, 4348703 via cif-deposit CGI script.	4348697.cif