Crystallography Open Database

Information card for entry 4111265

Preview

Coordinates	4111265.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,11,20,22-Tetraphenyl-10,21-di-p-tolyltetrabenzo[a,c,l,n]pentacene Ethyl Acetate Solvate
Formula	C84 H70 O5
Calculated formula	C76 H50
SMILES	c1cccc2c3ccccc3c3c(c4c(c5c(c6c7ccccc7c7ccccc7c6c(c5c(c4c(c3c12)c1ccccc1)c1ccc(cc1)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C)c1ccccc1
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	14.8577 ± 0.0003 Å
b	29.2657 ± 0.0006 Å
c	15.1524 ± 0.0005 Å
α	90°
β	105.778 ± 0.001°
γ	90°
Cell volume	6340.3 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections	1.038
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
178883 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/12.	4111265.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111265.cif
60790	2012-06-18	cif/ Adding structures of 4111265 via cif-deposit CGI script.	4111265.cif