Information card for entry 2235521

Structure parameters

• Chemical name: <i>N</i>'-[(<i>E</i>)-3-Chloro-2-fluorobenzylidene]-6- methylnicotinohydrazide monohydrate
• Formula: C14 H13 Cl F N3 O2
• Calculated formula: C14 H13 Cl F N3 O2
• SMILES: Clc1c(F)c(/C=N/NC(=O)c2ccc(nc2)C)ccc1.O
• Title of publication: <i>N</i>'-[(<i>E</i>)-3-Chloro-2-fluorobenzylidene]-6-methylnicotinohydrazide monohydrate
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Shyma, P. C.; Kalluraya, Balakrishna; Vidyashree, J. H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2122
• a: 9.7898 ± 0.0012 Å
• b: 6.444 ± 0.0008 Å
• c: 23.121 ± 0.003 Å
• α: 90°
• β: 106.614 ± 0.005°
• γ: 90°
• Cell volume: 1397.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes