Crystallography Open Database

Information card for entry 4001051

Preview

Coordinates	4001051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Bi Br5 N2
Calculated formula	C12 H14 Bi Br5 N2
SMILES	Br[Bi](Br)(Br)(Br)[Br][Bi](Br)(Br)(Br)(Br)[Br][Bi](Br)(Br)(Br)Br.C[n+]1ccc(c2cc[n+](cc2)C)cc1.C[n+]1ccc(c2cc[n+](cc2)C)cc1.C[n+]1ccc(c2cc[n+](cc2)C)cc1
Title of publication	Thermally Induced Bi(III) Lone Pair Stereoactivity: Ferroelectric Phase Transition and Semiconducting Properties of (MV)BiBr5(MV= methylviologen)
Authors of publication	Bi, Wenhua; Leblanc, Nicolas; Mercier, Nicolas; Auban-Senzier, Pascale; Pasquier, Claude
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	18
Pages of publication	4099
a	5.845 ± 0.0012 Å
b	16.248 ± 0.003 Å
c	10.318 ± 0.002 Å
α	90°
β	101.12 ± 0.03°
γ	90°
Cell volume	961.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation probe	x-ray
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001051.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001051.cif
38943	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001050, 4001051 via cif-deposit CGI script.	4001051.cif