Information card for entry 7003440

Structure parameters

• Formula: C30 H74 B20 Cl6 K2 O12 Ti
• Calculated formula: C30 H74 B20 Cl6 K2 O12 Ti
• SMILES: [Ti]123456789%10([CH]%11%12[BH]%13%141[BH]1%12[BH]%12%15%14[BH]%143%13[CH]3%135[BH]5%164[BH]2%11[BH]25[BH]41%12[BH]%15%143[BH]%13%1624)[CH]12[BH]346[BH]56%112[BH]271[BH]179[BH]269[BH]265[BH]54%11[BH]483[CH]3%101[BH]254[BH]7963.[K]12345[O]6CC[O]3CC[O]1CC[O]2CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 13.6324 ± 0.0011 Å
• b: 15.6852 ± 0.0013 Å
• c: 27.643 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5910.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No