Information card for entry 2222853

Structure parameters

• Chemical name: <i>N</i>^3^,<i>N</i>^6^,2,5,7-pentaphenyl-2,5,7-triazabicyclo[2.2.1]heptane- 3,6-diamine
• Formula: C34 H31 N5
• Calculated formula: C34 H31 N5
• SMILES: [C@H]12N([C@H]([C@H](N([C@H]1Nc1ccccc1)c1ccccc1)N2c1ccccc1)Nc1ccccc1)c1ccccc1
• Title of publication: <i>N</i>^3^,<i>N</i>^6^,2,5,7-Pentaphenyl-2,5,7-triazabicyclo[2.2.1]heptane-3,6-diamine
• Authors of publication: Taheri, Amir; Moosavi, Sayed Mojtaba
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1724
• a: 9.7427 ± 0.0004 Å
• b: 16.4049 ± 0.0007 Å
• c: 17.0658 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2727.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes