Information card for entry 2241407

Structure parameters

• Chemical name: <i>N</i>-[3-(Dimethylamino)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium bis(tetraphenylborate)
• Formula: C63 H76 B2 N6
• Calculated formula: C63 H76 B2 N6
• SMILES: N(C(=[N+](C)C)N(C(=[N+](C)C)N(C)C)CCCN(C)C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of <i>N</i>-[3-(dimethylamino)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium 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: o1045 - o1046
• a: 17.1964 ± 0.0005 Å
• b: 17.6641 ± 0.0007 Å
• c: 17.4751 ± 0.0006 Å
• α: 90°
• β: 98.752 ± 0.001°
• γ: 90°
• Cell volume: 5246.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes