Crystallography Open Database

Information card for entry 4302133

Preview

Coordinates	4302133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br4 In S8 Se8
Calculated formula	C20 H16 Br4 In S8 Se8
SMILES	[In](Br)([Br-])(Br)Br.[Se]1CC[Se]C2=C1SC(S2)=C1SC2=C([Se]CC[Se]2)S1.[Se]1CC[Se]C2=C1SC(S2)=C1SC2=C([Se]CC[Se]2)S1
Title of publication	Electrical Properties of New Organic Conductor (BEST)2InBr4[BEST = Bis(ethylenediseleno)tetrathiafulvalene] up to 10.8 GPa and Antiferromagnetic Transition of (BEST)2FeBr4
Authors of publication	Hengbo Cui; James Brooks; David Graf; Yoshinori Okano; Haoling Sun; Hayao Kobayashi
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	4268 - 4270
a	6.7255 ± 0.001 Å
b	8.3619 ± 0.0013 Å
c	33.554 ± 0.005 Å
α	90.154 ± 0.003°
β	90.453 ± 0.003°
γ	95.206 ± 0.003°
Cell volume	1879.2 ± 0.5 Å³
Cell temperature	293.1 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 significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.033
Goodness-of-fit parameter for all reflections included in the refinement	1.383
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4302133.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302133.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302133.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4302133.cif