Information card for entry 1542520

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>''-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone disolvate
• Formula: C64 H78 B2 N4 O2
• Calculated formula: C64 H78 B2 N4 O2
• SMILES: O=C(C)C.O=C(C)C.N(C(N(C)C)=[NH+]CC[N+](C)(C)C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>''-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone disolvate
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160129
• a: 11.4419 ± 0.0003 Å
• b: 14.1461 ± 0.0005 Å
• c: 18.8503 ± 0.0009 Å
• α: 110.635 ± 0.0013°
• β: 101.824 ± 0.001°
• γ: 97.8879 ± 0.0008°
• Cell volume: 2720.7 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes