Crystallography Open Database

Information card for entry 2100350

Preview

Coordinates	2100350.cif
Original IUCr paper	HTML

Structure parameters

Common name	benzene
Chemical name	benzene
Formula	C6 H6
Calculated formula	C6 H6
SMILES	c1ccccc1
Title of publication	Pressure-frozen benzene I revisited
Authors of publication	Budzianowski, Armand; Katrusiak, Andrzej
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	1
Pages of publication	94 - 101
a	7.243 ± 0.003 Å
b	9.31 ± 0.017 Å
c	6.756 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	455.6 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1316
Residual factor for significantly intense reflections	0.1316
Weighted residual factors for significantly intense reflections	0.2949
Weighted residual factors for all reflections included in the refinement	0.2949
Goodness-of-fit parameter for all reflections included in the refinement	1.295
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2100350.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100350.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100350.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100350.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2100350.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2100350.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.	2100350.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100350.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.	2100350.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2100350.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.	2100350.cif
5	2008-01-03	Adding 507 CIF files deposited into COD today, on 2008.01.03.	2100350.cif