Information card for entry 4027732

Structure parameters

• Formula: C22 H24 Cl N3 O4
• Calculated formula: C22 H24 Cl N3 O4
• SMILES: [C+](c1ccc(cc1)NC)(c1ccc(cc1)NC)c1ccc(cc1)NC.[O-]Cl(=O)(=O)=O
• 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: 12.885 ± 0.01 Å
• b: 12.885 ± 0.01 Å
• c: 7.477 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1075 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No