Crystallography Open Database

Information card for entry 7215947

Preview

Coordinates	7215947.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Theophylline, Resorcinol cocrystal monohydrate
Formula	C13 H16 N4 O5
Calculated formula	C13 H16 N4 O5
SMILES	[nH]1c2C(=O)N(C)C(=O)N(c2nc1)C.Oc1cccc(O)c1.O
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	11.0728 ± 0.0004 Å
b	8.7248 ± 0.0004 Å
c	14.6199 ± 0.0007 Å
α	90°
β	109.072 ± 0.002°
γ	90°
Cell volume	1334.87 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.252
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.	7215947.cif
113860	2014-05-16	cif/ Adding structures of 7215947, 7215948, 7215949, 7215950, 7215951, 7215952, 7215953 via cif-deposit CGI script.	7215947.cif