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Information card for entry 1547816
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Coordinates | 1547816.cif |
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Original paper (by DOI) | HTML |
Common name | (E)-N'-(3,5-difluoro-2-hydroxybenzylidene)isonicotinohydrazide |
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Chemical name | (E)-N'-(3,5-difluoro-2-hydroxybenzylidene)isonicotinohydrazide |
Formula | C13 H9 F2 N3 O2 |
Calculated formula | C13 H9 F2 N3 O2 |
SMILES | O=C(N/N=C/c1c(O)c(cc(F)c1)F)c1ccncc1 |
Title of publication | Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions |
Authors of publication | Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini |
Journal of publication | IUCrJ |
Year of publication | 2017 |
Journal volume | 4 |
Journal issue | 6 |
Pages of publication | 812 - 823 |
a | 7.897 ± 0.002 Å |
b | 10.396 ± 0.002 Å |
c | 14.989 ± 0.003 Å |
α | 90 ± 0.03° |
β | 92.27 ± 0.03° |
γ | 90 ± 0.03° |
Cell volume | 1229.6 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0716 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1088 |
Weighted residual factors for all reflections included in the refinement | 0.1229 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547816.html
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Users of the data should acknowledge the original authors of the
structural data.