Information card for entry 7103698

Structure parameters

• Formula: C8 H27 B9 N2
• Calculated formula: C8 H27 B9 N2
• SMILES: [NH+](C[C]123[C]45(CN(C)C)[BH]67[BH2]89[BH]%102[BH]2%119[BH]978[BH]746[BH]435[BH]1%102[BH]%11974)(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: 8.3868 ± 0.0005 Å
• b: 17.6878 ± 0.0008 Å
• c: 10.6643 ± 0.0009 Å
• α: 90°
• β: 99.485 ± 0.006°
• γ: 90°
• Cell volume: 1560.36 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1159
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No