Crystallography Open Database

Information card for entry 4022381

Preview

Coordinates	4022381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Cl2 O10 S2
Calculated formula	C31 H28 Cl2 O10 S2
SMILES	[S+]1(c2ccccc2Oc2ccccc12)[C@H]1[C@H]([S+]2c3ccccc3Oc3ccccc23)CCCCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[S+]1(c2ccccc2Oc2ccccc12)[C@@H]1[C@@H]([S+]2c3ccccc3Oc3ccccc23)CCCCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Adducts of Phenoxathiin and Thianthrene Cation Radicals with Alkenes and Cycloalkenes
Authors of publication	Henry J. Shine; Bingjun Zhao; Ding-Quan Qian; John N. Marx; Ilse Y. Guzmán-Jiménez; John H. Thurston; T. Ould-Ely; Kenton H. Whitmire
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	8910 - 8917
a	14.198 ± 0.003 Å
b	13.998 ± 0.003 Å
c	15.977 ± 0.003 Å
α	90°
β	108 ± 0.03°
γ	90°
Cell volume	3019.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.2275
Weighted residual factors for all reflections included in the refinement	0.2449
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
178401 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/23.	4022381.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022381.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022381.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.	4022381.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.	4022381.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022381.cif