Crystallography Open Database

Information card for entry 4511000

Preview

Coordinates	4511000.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dihydroxybenzoic acid N,N-dimethyformamide solvate
Formula	C8 H10 N0.33333 O5.33333
Calculated formula	C8 H10 N0.333333 O5.33333
SMILES	Oc1cc(cc(O)c1)C(=O)O.O=CN(C)C.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	29.955 ± 0.006 Å
b	9.256 ± 0.002 Å
c	22.87 ± 0.005 Å
α	90°
β	122.45 ± 0.03°
γ	90°
Cell volume	5351 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2114
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4511000.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4511000.cif
114479	2014-05-24	cif/ Adding structures of 4511000 via cif-deposit CGI script.	4511000.cif