Information card for entry 1542518

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>'',<i>N</i>''',<i>N</i>'''-Octamethylbut-2-yne)bisamidinium bis(tetraphenylborate)
• Formula: C60 H64 B2 N4
• Calculated formula: C60 H64 B2 N4
• SMILES: N(C(=[N+](C)C)C#CC(=[N+](C)C)N(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>',<i>N</i>'',<i>N</i>'',<i>N</i>''',<i>N</i>'''-Octamethyl(but-2-yne)bisamidinium bis(tetraphenylborate)
• Authors of publication: Tiritiris, Ioannis; Kress, Ralf; Kantlehner, Willi
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160166
• a: 13.8527 ± 0.0005 Å
• b: 10.4892 ± 0.0004 Å
• c: 16.7462 ± 0.0006 Å
• α: 90°
• β: 103.034 ± 0.002°
• γ: 90°
• Cell volume: 2370.6 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1125
• 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