Crystallography Open Database

Information card for entry 4500517

Preview

Coordinates	4500517.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,2'-dithiobisbenzoic acid
Chemical name	2,2'-disulfanediyldibenzoic acid
Formula	C7 H5 O2 S
Calculated formula	C7 H5 O2 S
Title of publication	Controlling Disulfide Bond Formation and Crystal Growth from 2-Mercaptobenzoic Acid
Authors of publication	Rowland, Clare E.; Cantos, Paula M.; Toby, Brian H.; Frisch, Mark; Deschamps, Jeffrey R.; Cahill, Christopher L.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1370
a	16.53569 ± 0.00017 Å
b	12.81311 ± 0.00017 Å
c	20.98335 ± 0.00021 Å
α	90°
β	104.888 ± 0.0014°
γ	90°
Cell volume	4296.56 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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
RFsqd	0.16296
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.413541 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179536 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/05.	4500517.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500517.cif
34528	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500516, 4500517 via cif-deposit CGI script.	4500517.cif