Crystallography Open Database

Information card for entry 5000391

Preview

Coordinates	5000391.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hexabenzotriphenylene
Chemical name	Dibenzo(f,j)phenanthro(9,10-s)picene
Formula	C42 H24
Calculated formula	C42 H24
SMILES	c12c(c3c(c4c1c1c(c5c4cccc5)cccc1)c1c(c4c3cccc4)cccc1)c1c(c3c2cccc3)cccc1
Title of publication	The Structure of Hexabenzotriphenylene and the Problem of Overcrowded "D3h" Polycyclic Aromatic Compounds
Authors of publication	Lisa Barnett; Douglas M. Ho; Kim K. Baldridge; Robert A. Pascal
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	727 - 733
a	19.8971 ± 0.0008 Å
b	6.9274 ± 0.0002 Å
c	19.4153 ± 0.0008 Å
α	90°
β	103.846 ± 0.001°
γ	90°
Cell volume	2598.35 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 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	0.0962
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for all reflections	0.1621
Weighted residual factors for significantly intense reflections	0.1417
Goodness-of-fit parameter for all reflections	1.054
Goodness-of-fit parameter for significantly intense reflections	1.176
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
176451 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 5.	5000391.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	5000391.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	5000391.cif
72611	2013-01-22	Adding SMILES for a set of halide and/or sulphur containing compounds.	5000391.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000391.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.	5000391.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	5000391.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	5000391.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000391.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.	5000391.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	5000391.cif