Crystallography Open Database

Information card for entry 1505734

Preview

Coordinates	1505734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cr
Calculated formula	C12 H12 Cr
SMILES	[Cr]123456789%10([cH]%11[cH]1[cH]4[cH]2[cH]5[cH]3%11)[cH]1[cH]8[cH]7[cH]%10[cH]6[cH]91
Title of publication	Estimation of the barrier to rotation of benzene in the (eta 6-C6H6)2Cr crystal via topological analysis of the electron density distribution function.
Authors of publication	Lyssenko, Konstantin A.; Korlyukov, Alexander A.; Golovanov, Denis G.; Ketkov, Sergey Yu; Antipin, Mikhail Yu
Journal of publication	The journal of physical chemistry. A
Year of publication	2006
Journal volume	110
Journal issue	20
Pages of publication	6545 - 6551
a	9.5714 ± 0.0002 Å
b	9.5714 ± 0.0002 Å
c	9.5714 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	876.85 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505734.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505734.cif
47690	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505734 via cif-deposit CGI script.	1505734.cif