Information card for entry 4027730

Structure parameters

• Formula: C40 H35 N5 O4
• Calculated formula: C40 H35 N5 O4
• SMILES: N1(c2c(N=c3c1cc(=Nc1ccc(OC)cc1)c(Nc1ccc(OC)cc1)c3)ccc(OC)c2)c1ccc(Nc2ccc(OC)cc2)cc1
• 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: 13.8682 ± 0.0018 Å
• b: 16.152 ± 0.002 Å
• c: 17.175 ± 0.004 Å
• α: 109.139 ± 0.005°
• β: 109.139 ± 0.005°
• γ: 100.443 ± 0.004°
• Cell volume: 3249 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1273
• 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: No
• Has Fobs: No