Crystallography Open Database

Information card for entry 2240906

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Structure parameters

Chemical name	<i>catena</i>-Poly[calcium-di-μ~3~-benzoato-κ^6^<i>O</i>,<i>O</i>':<i>O</i>-μ~2~-(dimethyl sulfoxide)-κ^2^<i>O</i>:<i>O</i>]
Formula	C16 H16 Ca O5 S
Calculated formula	C16 H16 Ca O5 S
SMILES	C(=O)(c1ccccc1)[O-].[Ca+2].O=S(C)C.C(=O)(c1ccccc1)[O-]
Title of publication	Crystal structure of <i>catena-</i>poly[calcium-di-μ~3~-benzoato-κ^6^<i>O</i>,<i>O</i>':<i>O</i>-μ~2~-(dimethyl sulfoxide)-κ^2^<i>O</i>:<i>O</i>]
Authors of publication	Voronova, Anna S.; Petrusenko, Svitlana R.; Goreshnik, Evgeny
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	906 - 909
a	25.531 ± 0.002 Å
b	9.5351 ± 0.0008 Å
c	6.933 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1687.8 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240906.cif 2240906.hkl
140990	2015-07-08	cif/ hkl/ Adding structures of 2240906 via cif-deposit CGI script.	2240906.cif 2240906.hkl