Information card for entry 7008216

Structure parameters

• Formula: C14 H38 B16 N2
• Calculated formula: C14 H38 B16 N2
• SMILES: c1(cccc2cccc(c12)[NH+](C)C)N(C)C.[BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]978[B]786([B]635([BH]34%10[BH]1%11([H]2)[H]3)[BH]127[BH]345[BH]81[BH]13[H][BH]341[H][B]6253)[H]9
• Title of publication: Macropolyhedral boron-containing cluster chemistry. The reaction of B16H20 and B14H18 with [PtMe2(PMe2Ph)2] to give [(PMe2Ph)2PtB16H17Me] and [(PMe2Ph)2PtB14H16].
• Authors of publication: Bould, Jonathan; Jelínek, Tomás; Barrett, Simon A.; Coles, Simon J.; Hursthouse, Michael B.; Thornton-Pett, Mark; Stíbr, Bohumil; Kennedy, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 8
• Pages of publication: 1499 - 1503
• a: 10.501 ± 0.0003 Å
• b: 10.7708 ± 0.0003 Å
• c: 23.1683 ± 0.0009 Å
• α: 90°
• β: 101.691 ± 0.0012°
• γ: 90°
• Cell volume: 2566.07 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1527
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No