Crystallography Open Database

Information card for entry 4510990

Preview

Coordinates	4510990.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dihydroxybenzoic acid dipropyl oxalate
Formula	C50 H50 O35
Calculated formula	C50 H50 O35
SMILES	O(C(=O)C(=O)OCCC)CCC.Oc1cc(cc(O)c1)C(=O)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.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	9.365 ± 0.002 Å
b	30.01 ± 0.006 Å
c	20.085 ± 0.004 Å
α	90°
β	100.22 ± 0.03°
γ	90°
Cell volume	5555 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.2047
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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.	4510990.cif
114468	2014-05-24	cif/ Adding structures of 4510990 via cif-deposit CGI script.	4510990.cif