Information card for entry 2227302

Structure parameters

• Chemical name: Nicotinaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone monohydrate
• Formula: C17 H12 F6 N4 O
• Calculated formula: C17 H11.516 F6 N4 O
• SMILES: FC(c1cc(N/N=C/c2cccnc2)c2c(n1)c(ccc2)C(F)(F)F)(F)F.O
• Title of publication: Nicotinaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone monohydrate
• Authors of publication: Devarajegowda, H. C.; Vepuri, Suresh Babu; VinduVahini, M.; Kavitha, H. D.; Arunkashi, H. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2237 - o2238
• a: 21.103 ± 0.004 Å
• b: 15.12 ± 0.003 Å
• c: 12.537 ± 0.003 Å
• α: 90°
• β: 118.633 ± 0.003°
• γ: 90°
• Cell volume: 3511.1 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1691
• 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: Yes
• Has Fobs: Yes