Information card for entry 2226645

Structure parameters

• Chemical name: Tris(2-benzamidoethyl)ammonium tetrafluoroborate
• Formula: C27 H31 B F4 N4 O3
• Calculated formula: C27 H31 B F4 N4 O3
• SMILES: O=C(NCC[NH+](CCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Tris(2-benzamidoethyl)ammonium tetrafluoroborate
• Authors of publication: Pilate, Marcy L.; Blount, Henry; Fronczek, Frank R.; Hossain, Md. Alamgir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1833 - o1834
• a: 13.325 ± 0.002 Å
• b: 9.572 ± 0.002 Å
• c: 21.118 ± 0.003 Å
• α: 90°
• β: 94.546 ± 0.01°
• γ: 90°
• Cell volume: 2685.1 ± 0.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.117
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes