Crystallography Open Database

Information card for entry 7210457

Preview

Coordinates	7210457.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NppF
Formula	C12 H9 F N2 O
Calculated formula	C12 H9 F N2 O
SMILES	Fc1ccc(NC(=O)c2ccncc2)cc1
Title of publication	Structures and conformational analysis of a 3 x 3 isomer grid of nine N-(fluorophenyl)pyridinecarboxamides
Authors of publication	Mocilac, Pavle; Lough, Alan J.; Gallagher, John F.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	1899
a	5.426 ± 0.0002 Å
b	7.4928 ± 0.0003 Å
c	24.0074 ± 0.0009 Å
α	80.9694 ± 0.0018°
β	90.041 ± 0.002°
γ	90.243 ± 0.002°
Cell volume	963.94 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
180435 (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 7/21/04.	7210457.cif
88409	2013-09-12	cif/ Adding structures of 7210455, 7210456, 7210457, 7210458, 7210459, 7210460, 7210461, 7210462, 7210463 via cif-deposit CGI script.	7210457.cif