Crystallography Open Database

Information card for entry 7215949

Preview

Coordinates	7215949.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Theophylline Orcinol cocrystal dihydrate
Formula	C14 H20 N4 O6
Calculated formula	C14 H20 N4 O6
SMILES	N1(C)C(=O)N(C)c2nc[nH]c2C1=O.Oc1cc(O)cc(c1)C.O.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	9.8095 ± 0.0015 Å
b	13.369 ± 0.002 Å
c	23.858 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3128.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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.	7215949.cif
113860	2014-05-16	cif/ Adding structures of 7215947, 7215948, 7215949, 7215950, 7215951, 7215952, 7215953 via cif-deposit CGI script.	7215949.cif