Crystallography Open Database

Information card for entry 4064554

Preview

Coordinates	4064554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 Bi Br2
Calculated formula	C10 H15 Bi Br2
SMILES	[Bi]1234(Br)(Br)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An Experimental and Computational Study
Authors of publication	Monakhov, Kirill Yu.; Zessin, Thomas; Linti, Gerald
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	10
Pages of publication	2844
a	8.3125 ± 0.0017 Å
b	9.6493 ± 0.0019 Å
c	16.127 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1293.5 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178539 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45.	4064554.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064554.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064554.cif
32943	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064553, 4064554, 4064555, 4064556 via cif-deposit CGI script.	4064554.cif