Crystallography Open Database

Information card for entry 4511002

Preview

Coordinates	4511002.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dihydroxybenzoic acid diethyl succinate
Formula	C50 H57 O34
Calculated formula	C50 H57 O34
SMILES	Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.O(CC)C(=O)CCC(=O)OCC.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.O.O.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	9.374 ± 0.001 Å
b	11.126 ± 0.001 Å
c	15.366 ± 0.002 Å
α	109.467 ± 0.007°
β	90.876 ± 0.007°
γ	113.693 ± 0.004°
Cell volume	1362.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
179657 (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 4/51/10.	4511002.cif
114481	2014-05-24	cif/ Adding structures of 4511002 via cif-deposit CGI script.	4511002.cif