Information card for entry 7019883

Structure parameters

• Formula: C28 H46 B Sc
• Calculated formula: C28 H46 B Sc
• SMILES: [Sc]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[H][B]1(C2CCCC1CCC2)[H]9
• 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: 9.191 ± 0.0005 Å
• b: 15.1368 ± 0.0008 Å
• c: 19.9838 ± 0.0011 Å
• α: 69.3342 ± 0.0006°
• β: 77.1285 ± 0.0007°
• γ: 87.1072 ± 0.0007°
• Cell volume: 2534.7 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No