Crystallography Open Database

Information card for entry 2012013

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Preview

Coordinates	2012013.cif
Structure factors	2012013.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1,2,4,5-Tetrahydroxybenzene monohydrate
Formula	C6 H8 O5
Calculated formula	C6 H8 O5
SMILES	Oc1cc(O)c(cc1O)O.O
Title of publication	Comparison of conventional and synchrotron X-ray structure determinations of the adduct 1,2,4,5-tetrahydroxybenzene–2,5-dihydroxy-1,4-benzoquinone (1/1) and a conventional X-ray structure determination of 1,2,4,5-tetrahydroxybenzene monohydrate
Authors of publication	Jene, Paul G.; Pernin, Christopher G.; Ibers, James A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	6
Pages of publication	730 - 734
a	13.487 ± 0.003 Å
b	3.647 ± 0.001 Å
c	13.506 ± 0.003 Å
α	90°
β	102.33 ± 0.03°
γ	90°
Cell volume	649 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2012013.cif 2012013.hkl
209447	2018-08-07	cif/2/ Removing duplicate rows from the ATOM_TYPE loop in entries 2000415, 2002890, 2003204, 2003374, 2005076, 2005527, 2005892, 2006239, 2007746, 2009363, 2009442, 2010816, 2011730, 2012013, 2012363, 2013930, 2017021, 2019362, 2019804.	2012013.cif 2012013.hkl
180789	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/20.	2012013.cif 2012013.hkl
176760	2016-02-19	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2012013.cif 2012013.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2012013.cif 2012013.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2012013.cif 2012013.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2012013.cif 2012013.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2012013.cif 2012013.hkl
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).	2012013.cif 2012013.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2012013.cif 2012013.hkl
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.	2012013.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2012013.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.	2012013.cif
936	2009-12-10	cif/ Converting all simple fractions (such as 1/4) into decimal fractions (in case of 1/4 that would be 0.25). A shell script that was used for conversion (eval_numeric_fields.com) is also provided. One file (4/4300051.cif) was misinterpreted by the Perl's eval() function (due to completely crazy error in the CIF file, no problem with Perl), therefore it was corrected by hand.	2012013.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.	2012013.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/'	2012013.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2012013.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.	2012013.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)	2012013.cif