Crystallography Open Database

Information card for entry 7210461

Preview

Coordinates	7210461.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NmmF
Formula	C12 H9 F N2 O
Calculated formula	C12 H9 F N2 O
SMILES	Fc1cc(NC(=O)c2cnccc2)ccc1
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	8.8514 ± 0.0006 Å
b	12.1628 ± 0.001 Å
c	9.6489 ± 0.0005 Å
α	90°
β	105.823 ± 0.004°
γ	90°
Cell volume	999.42 ± 0.12 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7210461.cif
88409	2013-09-12	cif/ Adding structures of 7210455, 7210456, 7210457, 7210458, 7210459, 7210460, 7210461, 7210462, 7210463 via cif-deposit CGI script.	7210461.cif