Crystallography Open Database

Information card for entry 7207664

7207663 << 7207664 >> 7207665

Preview

Coordinates	7207664.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Caffeine:2-chloro-5nitroaniline
Formula	C14 H15 Cl N6 O4
Calculated formula	C14 H15 Cl N6 O4
SMILES	Clc1ccc(N(=O)=O)cc1N.O=C1N(C(=O)c2n(C)cnc2N1C)C
Title of publication	Co-crystals of caffeine with substituted nitroanilines and nitrobenzoic acids: Structure‒mechanical property and thermal studies
Authors of publication	Ghosh, Soumyajit; Malla Reddy, C.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2444
a	13.585 ± 0.0006 Å
b	13.9085 ± 0.0006 Å
c	17.5266 ± 0.0008 Å
α	90°
β	104.892 ± 0.001°
γ	90°
Cell volume	3200.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0335
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7207664.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207664.cif
52061	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207660, 7207661, 7207662, 7207663, 7207664, 7207665, 7207666, 7207667, 7207668 via cif-deposit CGI script.	7207664.cif