Crystallography Open Database

Information card for entry 7203066

7203065 << 7203066 >> 7203067

Preview

Coordinates	7203066.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	none
Chemical name	(10-nitro-phenantren-9-yl)(phenyl)sulphide
Formula	C20 H13 N O2 S
Calculated formula	C20 H13 N O2 S
SMILES	c1cccc2c3ccccc3c(c(c12)N(=O)=O)Sc1ccccc1
Title of publication	Concomitant formation of chiral and racemic crystals of a diaryl sulfide
Authors of publication	Lennartson, Anders; Wiklund, Tove; Håkansson, Mikael
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	10
Pages of publication	856
a	5.8976 ± 0.001 Å
b	16.381 ± 0.003 Å
c	16.464 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1590.6 ± 0.5 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 2 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7203066.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7203066.cif
180361	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/30.	7203066.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"	7203066.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203066.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203066.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' ) &	7203066.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203066.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7203066.cif