Crystallography Open Database

Information card for entry 4330879

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Structure parameters

Formula	C7 H10 Br3 N O
Calculated formula	C7 H10 Br3 N O
SMILES	C(C)[n+]1cc(ccc1Br)Br.O.[Br-]
Title of publication	Bilayer Mott System Based on Ni(dmit)2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate) Anion Radicals: Two Isostructural Salts Exhibit Contrasting Magnetic Behavior
Authors of publication	Tetsuro Kusamoto; Hiroshi M. Yamamoto; Naoya Tajima; Yugo Oshima; Satoshi Yamashita; Reizo Kato
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11645 - 11654
a	11.53 ± 0.005 Å
b	13.106 ± 0.007 Å
c	7.787 ± 0.004 Å
α	90.238 ± 0.011°
β	109.523 ± 0.011°
γ	89.239 ± 0.01°
Cell volume	1109 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4330879.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4330879.cif
80338	2013-04-07	cif/ Adding structures of 4330879 via cif-deposit CGI script.	4330879.cif