Information card for entry 2017026

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 xylene solvate
• Formula: C42 H41 N5
• Calculated formula: C42 H41 N5
• SMILES: [C@@H]12N([C@@H]([C@@H](N([C@@H]1Nc1ccccc1)c1ccccc1)N2c1ccccc1)Nc1ccccc1)c1ccccc1.c1(ccc(cc1)C)C.[C@H]12N([C@H]([C@H](N([C@H]1Nc1ccccc1)c1ccccc1)N2c1ccccc1)Nc1ccccc1)c1ccccc1.c1(ccc(cc1)C)C
• Title of publication: Anomeric effect for a 2,5,7-triazabicyclo[2.2.1]heptane derivative
• Authors of publication: Taheri, Amir; Moosavi, Sayed Mojtaba
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o115 - o117
• a: 12.979 ± 0.0008 Å
• b: 18.0643 ± 0.0011 Å
• c: 14.1838 ± 0.0008 Å
• α: 90°
• β: 90.682 ± 0.002°
• γ: 90°
• Cell volume: 3325.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes