Information card for entry 7103699

Structure parameters

• Formula: C12 H37 B9 N4 Ti
• Calculated formula: C12 H37 B9 N4 Ti
• SMILES: [Ti]12345(N(C)C)(N(C)C)[N](C[C]6781[C]192(CN(C)C)[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)(C)C
• Title of publication: Novel titanium complexes of a multidentate dicarbollide ligand. Synthesis and structural characterization of a constrained geometry complex
• Authors of publication: Lee, Young-Joo; Lee, Jong-Dae; Ko, Jaejung; Kim, Sang-Hern; Kang, Sang Ook
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 1364 - 1365
• a: 9.2029 ± 0.0013 Å
• b: 15.714 ± 0.002 Å
• c: 14.79 ± 0.002 Å
• α: 90°
• β: 92.438 ± 0.003°
• γ: 90°
• Cell volume: 2137 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1617
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No