Crystallography Open Database

Information card for entry 4109621

Preview

Coordinates	4109621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34
Calculated formula	C32 H34
SMILES	C(C)(C)(C)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(C(C)(C)C)cc1
Title of publication	Structural Characterization of Quaterphenyl Cation Radical: X-ray Crystallographic Evidence of Quinoidal Charge Delocalization in Poly-p-phenylene Cation Radicals
Authors of publication	Moloy Banerjee; Sergey V. Lindeman; Rajendra Rathore
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8070 - 8071
a	11.7185 ± 0.0002 Å
b	11.7394 ± 0.0002 Å
c	34.3511 ± 0.0005 Å
α	90°
β	92.989 ± 0.001°
γ	90°
Cell volume	4719.19 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178842 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/96.	4109621.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109621.cif
58398	2012-05-28	cif/ Adding structures of 4109621 via cif-deposit CGI script.	4109621.cif