Crystallography Open Database

Information card for entry 2202853

2202852 << 2202853 >> 2202854

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Structure parameters

Chemical name	2,2'-disulfanyldibenzoic acid
Formula	C14 H10 O4 S2
Calculated formula	C14 H10 O4 S2
SMILES	OC(=O)c1ccccc1SSc1ccccc1C(=O)O
Title of publication	2,2'-Disulfanyldibenzoic acid
Authors of publication	Humphrey, Simon M.; Wood, Paul T.
Journal of publication	Acta Crystallographica, Section E: Structure Reports Online
Year of publication	2003
Journal volume	59
Journal issue	9
Pages of publication	o1364 - o1366
a	16.4457 ± 0.0005 Å
b	12.8087 ± 0.0004 Å
c	20.954 ± 0.0008 Å
α	90°
β	104.559 ± 0.0013°
γ	90°
Cell volume	4272.2 ± 0.2 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.122
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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