Information card for entry 4300199

Structure parameters

• Common name: tptis
• Chemical name: bis(methyltriphenylphosphonium) (cpCl~2~TiO)-undecahydro-closo-dodecaborate (2-)
• Formula: C43 H52 B12 Cl2 O P2 Ti
• Calculated formula: C43 H52 B12 Cl2 O P2 Ti
• SMILES: [B]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)O[Ti]1234(Cl)(Cl)[cH]5[cH]1[cH]2[cH]3[cH]45.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)C.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)C
• Title of publication: A Study of the Sequential Acid-Catalyzed Hydroxylation of Dodecahydro-closo-Dodecaborate(2-)
• Authors of publication: Toralf Peymann; Carolyn B. Knobler; M. Frederick Hawthorne
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1163 - 1170
• a: 25.305 ± 0.017 Å
• b: 16.533 ± 0.011 Å
• c: 12.813 ± 0.008 Å
• α: 90°
• β: 118.79 ± 0.02°
• γ: 90°
• Cell volume: 4698.2 ± 5.3 ų
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2137
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No