Information card for entry 2015115

Structure parameters

• Common name: β-dpknph
• Chemical name: β-di-2-pyridyl ketone 4-nitrophenylhydrazone
• Formula: C17 H13 N5 O2
• Calculated formula: C17 H13 N5 O2
• SMILES: O=N(=O)c1ccc(N\N=C(/c2ncccc2)c2ncccc2)cc1
• Title of publication: Polymorphic di-2-pyridyl ketone 4-nitrophenylhydrazone (dpknph): the structure of β-dpknph
• Authors of publication: Bakir, Mohammed; Conry, Rebecca R.; Green, Orville
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o607 - o609
• a: 7.9415 ± 0.0009 Å
• b: 22.123 ± 0.003 Å
• c: 8.9747 ± 0.001 Å
• α: 90°
• β: 103.606 ± 0.002°
• γ: 90°
• Cell volume: 1532.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0898
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes