Information card for entry 2209341

Structure parameters

• Chemical name: trans,trans-2,3,4-Triphenylazetidinium bromide
• Formula: C21 H20 Br N
• Calculated formula: C21 H20 Br N
• SMILES: [Br-].[NH2+]1[C@@H](C([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: <i>trans</i>,<i>trans</i>-2,3,4-Triphenylazetidinium bromide
• Authors of publication: Guido J. Reiß; Vanya Kurteva
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2141 - o2143
• a: 6.0658 ± 0.0006 Å
• b: 10.9797 ± 0.0011 Å
• c: 13.809 ± 0.0013 Å
• α: 107.5 ± 0.009°
• β: 90.46 ± 0.008°
• γ: 92.119 ± 0.008°
• Cell volume: 876.35 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes