Crystallography Open Database

Information card for entry 2221104

Preview

Coordinates	2221104.cif
Structure factors	2221104.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4-Diethylthioxanthen-9-one
Formula	C17 H16 O S
Calculated formula	C17 H16 O S
SMILES	CCc1cc(CC)cc2c1sc1ccccc1c2=O
Title of publication	2,4-Diethylthioxanthen-9-one
Authors of publication	Liu, Ge
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	3
Pages of publication	o613
a	9.5403 ± 0.0019 Å
b	11.083 ± 0.002 Å
c	13.807 ± 0.003 Å
α	77.19 ± 0.03°
β	87.72 ± 0.03°
γ	79.35 ± 0.03°
Cell volume	1399 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
181132 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/11.	2221104.cif 2221104.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2221104.cif 2221104.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2221104.cif 2221104.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.	2221104.cif 2221104.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2221104.cif 2221104.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2221104.cif 2221104.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).	2221104.cif 2221104.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.	2221104.cif 2221104.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.	2221104.cif 2221104.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.	2221104.cif 2221104.hkl
678	2009-04-24	Depositing CIFs from the following journal issues: Acta-Cryst-B-2009_01/ Acta-Cryst-C-2009_01-03/ Acta-Cryst-E-2009_01-03/	2221104.cif