Crystallography Open Database

Information card for entry 4111263

Preview

Coordinates	4111263.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,10,11,20,21,22-Hexaphenyltetrabenzo[a,c,l,n]pentacene (9,22),(11,20)- Diepoxide Dichloromethane Dimethylsulfoxide Solvate
Formula	C78.75 H57 Cl6.5 O2.75 S0.75
Calculated formula	C78.78 H57.08 Cl6.52 O2.76 S0.76
Title of publication	Synthesis, Structure, and Resolution of Exceptionally Twisted Pentacenes
Authors of publication	Jun Lu; Douglas M. Ho; Nancy J. Vogelaar; Christina M. Kraml; Stefan Bernhard; Neal Byrne; Laura R. Kim; Robert A. Pascal
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	17043 - 17050
a	12.6834 ± 0.0002 Å
b	18.7 ± 0.0003 Å
c	16.3911 ± 0.0002 Å
α	90°
β	126.091 ± 0.001°
γ	90°
Cell volume	3141.53 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for all reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections	1.032
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111263.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111263.cif
60788	2012-06-18	cif/ Adding structures of 4111263 via cif-deposit CGI script.	4111263.cif