Crystallography Open Database

Information card for entry 7212475

Preview

Coordinates	7212475.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Theoph methyl gal cocrystal
Formula	C15 H16 N4 O7
Calculated formula	C15 H16 N4 O7
SMILES	O=C1N(C(=O)c2[nH]cnc2N1C)C.Oc1cc(cc(O)c1O)C(=O)OC
Title of publication	Understanding the relationship between crystal structure, plasticity and compaction behaviour of theophylline, methyl gallate, and their 1 : 1 co-crystal
Authors of publication	Chattoraj, Sayantan; Shi, Limin; Sun, Changquan Calvin
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2466
a	10.2745 ± 0.0007 Å
b	10.1246 ± 0.0007 Å
c	14.8789 ± 0.001 Å
α	90°
β	98.865 ± 0.002°
γ	90°
Cell volume	1529.29 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1
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
180455 (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 7/21/24.	7212475.cif
93040	2014-01-12	cif/ Adding structures of 7212475, 7212476 via cif-deposit CGI script.	7212475.cif