Information card for entry 7003438

Structure parameters

• Formula: C32 H78 B20 K2 N2 Ni O12
• Calculated formula: C32 H78 B20 K2 N2 Ni O12
• SMILES: [Ni]123456789([CH]%10%11[BH]%12%131[BH]1%14%15%11[BH]%112%10[BH]2%104[BH]41%11[BH]1%11%15[BH]%15%13%14[BH]%133%12[CH]32[BH]1%15%13[BH]%104%113)[CH]12[BH]345[BH]5%10%112[BH]261[BH]168[BH]852[BH]25%11[BH]%114%10[BH]473[CH]391[BH]2%114[BH]6853.[N](#CC)[K]12345([N]#CC)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: New 13-vertex metallacarborane sandwich compounds; synthetic and structural studies
• Authors of publication: Ellis, David; McIntosh, Ruaraidh D.; Esquirolea, Susana; Viñas, Clara; Rosair, Georgina M.; Teixidor, Francesc; Welch, Alan J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 8
• Pages of publication: 1009 - 1017
• a: 8.2433 ± 0.0006 Å
• b: 42.477 ± 0.003 Å
• c: 15.4794 ± 0.001 Å
• α: 90°
• β: 96.627 ± 0.004°
• γ: 90°
• Cell volume: 5383.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1588
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No