Information card for entry 7019886

Structure parameters

• Formula: C36 H52 N2 Sc2
• Calculated formula: C36 H52 N2 Sc2
• SMILES: [Sc]123456789([N]%10[Sc]%11%12%13%14%15%16%17%18([N]1=%10)([c]1([cH]%14[c]%13([c]%12([c]%111C)C)C)C)[c]1([cH]%18[c]%17([c]%16([c]%151C)C)C)C)([c]1([c]2([c]3([c]4([cH]51)C)C)C)C)[c]1([c]6([c]7([c]8([cH]91)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: 8.5074 ± 0.001 Å
• b: 13.3327 ± 0.0016 Å
• c: 16.267 ± 0.002 Å
• α: 108.214 ± 0.0016°
• β: 96.5966 ± 0.0016°
• γ: 105.045 ± 0.0016°
• Cell volume: 1653.5 ± 0.3 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: 0.0769
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No