Information card for entry 7132101

Structure parameters

• Formula: C21 H50 B14 Ti2
• Calculated formula: C21 H50 B14 Ti2
• SMILES: [Ti]123456789%10%11%12([c]%13([c]4([c]3([c]2([c]1%13C)C)C)C)C)[BH]123[BH]4%135[BH]5%14%15[Ti]%16%17%18%19%20%21%22%23%24%25%26([c]%27([c]%16([c]%17([c]%18([c]%19%27C)C)C)C)C)[BH]%16%175[B]51(C)([BH]24%14%16)[BH]1%20%17[BH]635[BH]28%221([B]17%13%15%21[BH]39([BH]%231([H]3)[H]%26)[H]%12)[BH]1%24([BH]%102([H]1)[H]%11)[H]%25
• 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: 10.4697 ± 0.0007 Å
• b: 15.0305 ± 0.0011 Å
• c: 20.0992 ± 0.0015 Å
• α: 90°
• β: 103.344 ± 0.004°
• γ: 90°
• Cell volume: 3077.5 ± 0.4 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: 0.1216
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No