Information card for entry 2005108

Structure parameters

• Chemical name: 4,5-Diazafluren-9-one Isonicotinoylhydrozone Monohydrate.
• Formula: C17 H13 N5 O2
• Calculated formula: C17 H13 N5 O2
• SMILES: O=C(NN=C1c2cccnc2c2ncccc12)c1ccncc1.O
• Title of publication: 4,5-Diaza-9-fluorenone Isonicotinoylhydrazone Monohydrate
• Authors of publication: Lu, Z.-L.; Shan, B.-Z.; Duan, C.-Y.; Tian, Y.-P.; You, X.-Z.; Fun, H.-K.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1720 - 1722
• a: 7.2382 ± 0.0005 Å
• b: 15.9407 ± 0.0014 Å
• c: 13.152 ± 0.0011 Å
• α: 90°
• β: 93.473 ± 0.007°
• γ: 90°
• Cell volume: 1514.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.1149
• Weighted residual factors for significantly intense reflections: 0.1063
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No