Crystallography Open Database

Information card for entry 4111264

Preview

Coordinates	4111264.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,10,11,20,21,22-Hexaphenyltetrabenzo[a,c,l,n]pentacene
Formula	C74 H46
Calculated formula	C74 H46
SMILES	c1cccc2c3ccccc3c3c(c4c(c5c(c6c7ccccc7c7ccccc7c6c(c5c(c4c(c3c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)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	15.5738 ± 0.0005 Å
b	17.2429 ± 0.0008 Å
c	18.2439 ± 0.0008 Å
α	90°
β	90.816 ± 0.002°
γ	90°
Cell volume	4898.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
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	0.0683
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for all reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.97791 Å
Diffraction radiation type	Synchrotron
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.	4111264.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111264.cif
60789	2012-06-18	cif/ Adding structures of 4111264 via cif-deposit CGI script.	4111264.cif