Information card for entry 2235534

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-\ [3-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate
• Formula: C37 H50 B N5 O
• Calculated formula: C37 H50 B N5 O
• SMILES: C(=[N+](C)C)(N(C)C)N(C)CCCN(C)C(=O)N(C)C.[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-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2223
• a: 16.6807 ± 0.0007 Å
• b: 9.7766 ± 0.0004 Å
• c: 21.6911 ± 0.0009 Å
• α: 90°
• β: 110.743 ± 0.003°
• γ: 90°
• Cell volume: 3308.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes