Information card for entry 7132099

Structure parameters

• Formula: C20 H48 B14 Ti2
• Calculated formula: C20 H48 B14 Ti2
• SMILES: [Ti]123456789%10%11%12([c]%13([c]4([c]3([c]2([c]1%13C)C)C)C)C)[B]1234%13[Ti]%14%15%16%17%18%19%20%21%22%23([c]%24([c]%14([c]%15([c]%16([c]%17%24C)C)C)C)C)([BH]%142([BH]51([H]%14)[H]%11)[H]%23)[BH]123[BH]364[BH]451[BH]1%182[BH]265[BH]734[BH]386[BH]%1912[B]19%13%203[BH]2%21([BH]%101([H]2)[H]%12)[H]%22
• Title of publication: 16-vertex Oblato-Hypho-Titanaborane [(Cp*Ti)2B14H18]
• Authors of publication: Kar, Sourav; Bairagi, Subhash; Halet, Jean-François; Ghosh, Sundargopal
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 8.5861 ± 0.0003 Å
• b: 33.4748 ± 0.0013 Å
• c: 10.7145 ± 0.0004 Å
• α: 90°
• β: 106.981 ± 0.001°
• γ: 90°
• Cell volume: 2945.28 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No