Crystallography Open Database

Information card for entry 4000675

Preview

Coordinates	4000675.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C42 H30
Calculated formula	C42 H30
SMILES	C1(C(C(=C(c2ccccc2)c2ccccc2)C=1c1ccccc1)=C(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Field Effect Studies on Rubrene and Impurities of Rubrene
Authors of publication	Roswitha Zeis; Celine Besnard; Theo Siegrist; Carl Schlockermann; Xiaoliu Chi; Christian Kloc
Journal of publication	Chem. Mater.
Year of publication	2006
Journal volume	18
Journal issue	2
Pages of publication	244 - 248
a	12.981 ± 0.003 Å
b	10.09 ± 0.002 Å
c	22.939 ± 0.005 Å
α	90°
β	91.3 ± 0.03°
γ	90°
Cell volume	3003.7 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for all reflections	0.0771
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.1574
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4000675.cif
178377	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000675.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4000675.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4000675.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000675.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4000675.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4000675.cif
30	2008-01-27	Adding the reprocessed files from my first COD deposition. Reprocessing with the new cif-tools scripts removed missing tags and added Acta Cryst. Coeditor codes into those files where the corresponding CIF tag was present. Not all reprocessed files were changed. Alsin two entries, cif/8/8000061.cif and cif/8/8000065.cif, were removed manually, both from the CIF file directory and from the cif2cod.txt file, since these two files were detected to be duplicates.	4000675.cif
20	2008-01-26	Removing white space at the end of all lines from all COD CIF files: in the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\s+\n$/\n/'	4000675.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000675.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4000675.cif
5	2008-01-03	Adding 507 CIF files deposited into COD today, on 2008.01.03.	4000675.cif