Information card for entry 1504007

Structure parameters

• Formula: C28 H20 Cl2 N6 O4
• Calculated formula: C28 H20 Cl2 N6 O4
• SMILES: Clc1cc2N3C(=NN(c4cc5c(cc4)nnc4[n+]5cccc4)c2cc1)C=CC=C3.Cl(=O)(=O)(=O)[O-].c1ccccc1
• Title of publication: Synthesis of azoaromatic dyes via redox driven C-N bond fusion.
• Authors of publication: Sinan, Mominul; Panda, Manashi; Banerjee, Priyabrata; Shinisha, C. B.; Sunoj, Raghavan B.; Goswami, Sreebrata
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3218 - 3221
• a: 7.518 ± 0.003 Å
• b: 27.568 ± 0.008 Å
• c: 12.404 ± 0.004 Å
• α: 90°
• β: 105.52 ± 0.02°
• γ: 90°
• Cell volume: 2477.1 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No