Information card for entry 2237439

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-[3-(trimethylazaniumyl)propyl]guanidinium bis(tetraphenylborate)
• Formula: C60 H70 B2 N4
• Calculated formula: C60 H70 B2 N4
• SMILES: N(C(=[N+](C)C)N(C)CCC[N+](C)(C)C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-[3-(trimethylazaniumyl)propyl]guanidinium bis(tetraphenylborate)
• Authors of publication: Tiritiris, Ioannis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o292
• a: 17.7622 ± 0.0004 Å
• b: 16.1667 ± 0.0003 Å
• c: 17.3787 ± 0.0004 Å
• α: 90°
• β: 98.045 ± 0.001°
• γ: 90°
• Cell volume: 4941.29 ± 0.18 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: 0.0727
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes