Crystallography Open Database

Information card for entry 7207668

7207667 << 7207668 >> 7207669

Preview

Coordinates	7207668.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Caffeine:2-fluoro-5-nitrobenzoicacid
Formula	C15 H14 F N5 O6
Calculated formula	C15 H14 F N5 O6
SMILES	Fc1c(cc(N(=O)=O)cc1)C(=O)O.O=C1N(c2ncn(c2C(=O)N1C)C)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	12.5652 ± 0.0006 Å
b	8.1475 ± 0.0004 Å
c	16.5266 ± 0.0008 Å
α	90°
β	93.688 ± 0.002°
γ	90°
Cell volume	1688.41 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0582
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7207668.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207668.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.	7207668.cif