Crystallography Open Database

Information card for entry 4510995

Preview

Coordinates	4510995.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dihydroxybenzoic acid dimethylsulfoxide solvate
Formula	C50 H66 O31 S4
Calculated formula	C50 H66 O31 S4
SMILES	Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O.O.O
Title of publication	Using Water as a Design Element in Crystal Engineering. Host−Guest Compounds of Hydrated 3,5-Dihydroxybenzoic Acid
Authors of publication	Varughese, Sunil; Desiraju, Gautam R.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	9
Pages of publication	4184
a	12.266 ± 0.003 Å
b	13.541 ± 0.003 Å
c	19.657 ± 0.004 Å
α	73.79 ± 0.03°
β	78.43 ± 0.03°
γ	73.19 ± 0.03°
Cell volume	2975.5 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510995.cif
114473	2014-05-24	cif/ Adding structures of 4510995 via cif-deposit CGI script.	4510995.cif