Information card for entry 4025835

Structure parameters

• Formula: C20 H19 N3
• Calculated formula: C20 H19 N3
• SMILES: c12ccccc1n(c1ccccc1n(c1ccccc1[nH]2)C)C
• Title of publication: Synthesis of an ortho-Triazacyclophane:N,N',N''-Trimethyltribenzo-1,4,7-triazacyclononatriene
• Authors of publication: Andria M. Panagopoulos; Matthias Zeller; Daniel P. Becker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7887 - 7892
• a: 9.9479 ± 0.0015 Å
• b: 15.727 ± 0.002 Å
• c: 19.8 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3097.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No