Crystallography Open Database

Information card for entry 4069959

Preview

Coordinates	4069959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Bi Cl3
Calculated formula	C21 H18 Bi Cl3
SMILES	[Bi](Cc1c(Cl)cccc1)(Cc1c(Cl)cccc1)Cc1c(Cl)cccc1
Title of publication	Bismuth−Arene π-Interaction: A Combined Experimental and Theoretical Approach
Authors of publication	Auer, Alexander A.; Mansfeld, Dirk; Nolde, Christoph; Schneider, Wolfgang; Schürmann, Markus; Mehring, Michael
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	18
Pages of publication	5405
a	11.48 ± 0.002 Å
b	11.013 ± 0.002 Å
c	15.485 ± 0.003 Å
α	90°
β	91.66 ± 0.03°
γ	90°
Cell volume	1956.9 ± 0.6 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	0.86
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
178588 (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 4/06/99.	4069959.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069959.cif
40532	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069959 via cif-deposit CGI script.	4069959.cif