Crystallography Open Database

Information card for entry 4304839

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Coordinates	4304839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 B N6 Ni S
Calculated formula	C21 H27 B N6 Ni S
SMILES	[Ni]12(Sc3ccccc3)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C
Title of publication	Arylthiolate Coordination and Reactivity at Pseudotetrahedral Nickel(II) Centers: Modulation by Noncovalent Interactions
Authors of publication	Swarup Chattopadhyay; Tapash Deb; Huaibo Ma; Jeffrey L. Petersen; Victor G. Young; Michael P. Jensen
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	3384 - 3392
a	15.2586 ± 0.0016 Å
b	14.4267 ± 0.0014 Å
c	21.182 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4662.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179086 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48.	4304839.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304839.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304839.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304839.cif