Crystallography Open Database

Information card for entry 7051247

Preview

Coordinates	7051247.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	trans-1,4-Diethynyl-1,4-dihydroxy-2,5-cyclohexadiene
Chemical name	trans-1,4-Diethynyl-1,4-dihydroxy-2,5-cyclohexadiene
Formula	C10 H8 O2
Calculated formula	C10 H8 O2
SMILES	C#CC1(O)C=CC(C#C)(C=C1)O
Title of publication	Seeking structural repetitivity in systems with interaction interference: crystal engineering in the gem-alkynol family
Authors of publication	Laxmi Madhavi, N. N.; Bilton, Clair; Howard, Judith A. K.; Allen, Frank H.; Nangia, Ashwini; Desiraju, Gautam R.
Journal of publication	New Journal of Chemistry
Year of publication	2000
Journal volume	24
Journal issue	1
Pages of publication	1
a	8.8316 ± 0.0002 Å
b	5.9003 ± 0.0001 Å
c	15.6123 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	813.54 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.041
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7051247.cif
180066	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/12.	7051247.cif
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"	7051247.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051247.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051247.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051247.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.	7051247.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/'	7051247.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051247.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.	7051247.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)	7051247.cif