Crystallography Open Database

Information card for entry 2016518

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Preview

Coordinates	2016518.cif
Structure factors	2016518.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	bis(trans-2-phenylethenyl) sulfone
Formula	C16 H14 O2 S
Calculated formula	C16 H14 O2 S
SMILES	O=S(=O)(/C=C/c1ccccc1)/C=C/c1ccccc1
Title of publication	Vinyl sulfones
Authors of publication	Wong, Jessica H.; Olmstead, Marilyn M.; Fettinger, James C.; Gervay-Hague, Jacquelyn
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	3
Pages of publication	o132 - o136
a	10.1632 ± 0.0007 Å
b	23.6753 ± 0.0016 Å
c	34.339 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8262.5 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
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	0.0954
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180834 (current)	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 2/01/65.	2016518.cif 2016518.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2016518.cif 2016518.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016518.cif 2016518.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.	2016518.cif 2016518.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016518.cif 2016518.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016518.cif 2016518.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).	2016518.cif 2016518.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.	2016518.cif 2016518.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.	2016518.cif 2016518.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2016518.cif 2016518.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2016518.cif 2016518.hkl
457	2008-10-13	Depositing files from Acta-Cryst-B-2008_02-04, Acta-Cryst-C-2008_03-08, and personal contributions.	2016518.cif