Crystallography Open Database

Information card for entry 7215952

Preview

Coordinates	7215952.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Theophylline 3,4-Dihydroxybenzoic acid cocrystal
Formula	C14 H14 N4 O6
Calculated formula	C14 H14 N4 O6
SMILES	O=C1N(C(=O)N(c2nc[nH]c12)C)C.OC(=O)c1cc(O)c(O)cc1
Title of publication	Hydrogen bond synthon competition in the stabilization of theophylline cocrystals
Authors of publication	Sarma, Bipul; Saikia, Basanta
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4753
a	8.094 ± 0.0005 Å
b	8.5956 ± 0.0005 Å
c	11.5891 ± 0.0005 Å
α	103.168 ± 0.003°
β	105.023 ± 0.005°
γ	105.32 ± 0.004°
Cell volume	712.05 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.14
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.2037
Weighted residual factors for all reflections included in the refinement	0.2776
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
180490 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59.	7215952.cif
113860	2014-05-16	cif/ Adding structures of 7215947, 7215948, 7215949, 7215950, 7215951, 7215952, 7215953 via cif-deposit CGI script.	7215952.cif