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Information card for entry 7210455
Preview
Coordinates | 7210455.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | NmoF |
---|---|
Formula | C12 H9 F N2 O |
Calculated formula | C12 H9 F N2 O |
SMILES | Fc1c(NC(=O)c2cnccc2)cccc1 |
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 | 4.0813 ± 0.0002 Å |
b | 10.7319 ± 0.0007 Å |
c | 22.59 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 989.44 ± 0.09 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0848 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.1074 |
Weighted residual factors for all reflections included in the refinement | 0.1248 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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. |
7210455.cif |
88409 | 2013-09-12 | cif/ Adding structures of 7210455, 7210456, 7210457, 7210458, 7210459, 7210460, 7210461, 7210462, 7210463 via cif-deposit CGI script. |
7210455.cif |
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Users of the data should acknowledge the original authors of the
structural data.