Crystallography Open Database

Information card for entry 7210156

Preview

Coordinates	7210156.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,6-Difluorobenzamide
Formula	C7 H5 F2 N O
Calculated formula	C7 H5 F2 N O
SMILES	Fc1c(c(F)ccc1)C(=O)N
Title of publication	Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
Authors of publication	Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	4640
a	5.1396 ± 0.0015 Å
b	12.118 ± 0.004 Å
c	11.792 ± 0.003 Å
α	90°
β	112.482 ± 0.011°
γ	90°
Cell volume	678.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0393
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
180432 (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 7/21/01.	7210156.cif
87045	2013-07-13	cif/ Adding structures of 7210153, 7210154, 7210155, 7210156 via cif-deposit CGI script.	7210156.cif