Information card for entry 2241506

Structure parameters

• Chemical name: <i>N</i>''-Benzyl-<i>N</i>''-[3-(benzyldimethylazaniumyl)propyl]-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium bis(tetraphenylborate)
• Formula: C72 H78 B2 N4
• Calculated formula: C72 H78 B2 N4
• SMILES: N(C(=[N+](C)C)N(Cc1ccccc1)CCC[N+](C)(C)Cc1ccccc1)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of <i>N</i>''-benzyl-<i>N</i>''-[3-(benzyldimethylazaniumyl)propyl]-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium bis(tetraphenylborate)
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1086 - o1087
• a: 20.3677 ± 0.0009 Å
• b: 12.1101 ± 0.0005 Å
• c: 25.558 ± 0.0012 Å
• α: 90°
• β: 112.507 ± 0.002°
• γ: 90°
• Cell volume: 5823.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes