Information card for entry 2226987

Structure parameters

• Chemical name: bis{(<i>E</i>)-<i>N</i>'-[2,4- Bis(trifluoromethyl)benzylidene]isonicotinohydrazide} monohydrate
• Formula: C15 H10 F6 N3 O1.5
• Calculated formula: C30 H20 F12 N6 O3
• SMILES: FC(F)(F)c1ccc(/C=N/NC(=O)c2ccncc2)c(c1)C(F)(F)F.O
• Title of publication: Bis{(<i>E</i>)-<i>N</i>'-[2,4-bis(trifluoromethyl)benzylidene]isonicotinohydrazide} monohydrate
• Authors of publication: Naveenkumar, H. S.; Sadikun, Amirin; Ibrahim, Pazilah; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1918 - o1919
• a: 8.2487 ± 0.0018 Å
• b: 26.649 ± 0.006 Å
• c: 14.779 ± 0.003 Å
• α: 90°
• β: 109.076 ± 0.01°
• γ: 90°
• Cell volume: 3070.3 ± 1.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0776
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes