Information card for entry 7019885

Structure parameters

• Formula: C18 H30 B Sc
• Calculated formula: C18 H30 B Sc
• SMILES: [Sc]123456789([H][BH2][H]1)([c]1([c]3([c]4([c]5([cH]61)C)C)C)C)[c]1([c]7([c]8([c]9([cH]21)C)C)C)C
• Title of publication: Scandium and yttrium metallocene borohydride complexes: comparisons of (BH(4))(1-)vs. (BPh(4))(1-) coordination and reactivity.
• Authors of publication: Demir, Selvan; Siladke, Nathan A.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 32
• Pages of publication: 9659 - 9666
• a: 12.5375 ± 0.0005 Å
• b: 11.2389 ± 0.0004 Å
• c: 12.6035 ± 0.0005 Å
• α: 90°
• β: 102.969 ± 0.0004°
• γ: 90°
• Cell volume: 1730.63 ± 0.12 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No