Information card for entry 2226962

Structure parameters

• Chemical name: 4-Nitro-6-[(8-quinolylamino)methylidene]cyclohexa-2,4-dien-1-one
• Formula: C16 H11 N3 O3
• Calculated formula: C16 H11 N3 O3
• SMILES: [O-]c1ccc(cc1/C=[NH+]/c1cccc2c1nccc2)N(=O)=O
• Title of publication: 4-Nitro-6-[(8-quinolylamino)methylidene]cyclohexa-2,4-dien-1-one
• Authors of publication: Shibahara, Takashi; Takano, Kentaro; Takahashi, Masayuki; Yamasaki, Mikio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1892
• a: 7.1583 ± 0.0006 Å
• b: 8.2978 ± 0.0007 Å
• c: 22.04 ± 0.002 Å
• α: 87.432 ± 0.009°
• β: 86.258 ± 0.012°
• γ: 83.518 ± 0.011°
• Cell volume: 1297.1 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes