Information card for entry 4027728

Structure parameters

• Formula: C36 H27 N5
• Calculated formula: C36 H27 N5
• SMILES: N1(c2cc(Nc3ccccc3)ccc2N=C2C=C(Nc3ccccc3)C(=Nc3ccccc3)C=C12)c1ccccc1
• Title of publication: Aerial Oxidation of Protonated Aromatic Amines. Isolation, X-ray Structure, and Redox and Spectral Characteristics of N- Containing Dyes
• Authors of publication: Suman K Roy; Subhas Samanta; Mominul Sinan; Pradip Ghosh; Sreebrata Goswami
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10249 - 10259
• a: 9.893 ± 0.003 Å
• b: 10.737 ± 0.003 Å
• c: 14.794 ± 0.006 Å
• α: 103.294 ± 0.009°
• β: 105.814 ± 0.01°
• γ: 104.803 ± 0.007°
• Cell volume: 1383.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No