Crystallography Open Database

Information card for entry 4105948

Preview

Coordinates	4105948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 B N7 Ni S2
Calculated formula	C33 H34 B N7 Ni S2
Title of publication	Solid-State Spin Crossover of Ni(II) in a Bioinspired N3S2 Ligand Field
Authors of publication	Huaibo Ma; Jeffrey L. Petersen; Victor G. Young; Gordon T. Yee; Michael P. Jensen
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5644 - 5647
a	12.1442 ± 0.0008 Å
b	12.6611 ± 0.0009 Å
c	25.0582 ± 0.0017 Å
α	90.556 ± 0.001°
β	102.357 ± 0.001°
γ	116.994 ± 0.001°
Cell volume	3328.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105948.html