Crystallography Open Database

Information card for entry 2104178

Preview

Coordinates	2104178.cif
Structure factors	2104178.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1,4-cyclohexane-1,4-diol (mixed isomers, disordered)
Formula	C18 H36 O6
Calculated formula	C18 H36 O6
SMILES	O[C@H]1CC[C@H](CC1)O.O[C@H]1CC[C@H](CC1)O.O[C@@H]1CC[C@H](CC1)O
Title of publication	Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol
Authors of publication	Loehlin, James H.; Lee, Michelle; Woo, Christina M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	5
Pages of publication	583 - 588
a	6.5263 ± 0.0003 Å
b	11.527 ± 0.001 Å
c	14.2082 ± 0.0003 Å
α	90°
β	100.123 ± 0.006°
γ	90°
Cell volume	1052.22 ± 0.11 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
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	0.1584
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for all reflections	0.1721
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	0.9069
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
180901 (current)	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/41.	2104178.cif 2104178.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2104178.cif 2104178.hkl
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2104178.cif 2104178.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104178.cif 2104178.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.	2104178.cif 2104178.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104178.cif 2104178.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104178.cif 2104178.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).	2104178.cif 2104178.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.	2104178.cif 2104178.hkl
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' ) &	2104178.cif 2104178.hkl
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2104178.cif 2104178.hkl
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.	2104178.cif 2104178.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2104178.cif 2104178.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2104178.cif 2104178.hkl
607	2009-03-28	Adding CIFs from the Acta-Cryst-B-2008_05-06/ deposition.	2104178.cif