Crystallography Open Database

Information card for entry 4510992

Preview

Coordinates	4510992.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dihydroxybenzoic acid ethyl acetate solvate
Formula	C25 H32 O17
Calculated formula	C25 H32 O17
SMILES	Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.O=C(OCC)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	10.289 ± 0.002 Å
b	9.201 ± 0.002 Å
c	30.055 ± 0.006 Å
α	90°
β	97.54 ± 0.03°
γ	90°
Cell volume	2820.7 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	4510992.cif
114470	2014-05-24	cif/ Adding structures of 4510992 via cif-deposit CGI script.	4510992.cif