Crystallography Open Database

Information card for entry 4511001

Preview

Coordinates	4511001.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dihydroxybenzoic acid diethyl malonate
Formula	C49 H57 O35
Calculated formula	C49 H57 O35
SMILES	O(CC)C(=O)CC(=O)OCC.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.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	9.328 ± 0.001 Å
b	15.646 ± 0.001 Å
c	19.666 ± 0.001 Å
α	78.955 ± 0.006°
β	86.028 ± 0.006°
γ	73.359 ± 0.005°
Cell volume	2698.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4511001.cif
114480	2014-05-24	cif/ Adding structures of 4511001 via cif-deposit CGI script.	4511001.cif