Information card for entry 1531311

Structure parameters

• Formula: C60 H79 B N3 O2 Sc Si
• Calculated formula: C60 H79 B N3 O2 Sc Si
• SMILES: [Sc]123456(N(c7ccccc7)[Si]([c]73[c]4([c]5([c]6([c]17C)C)C)C)(C)C)([O]=C2B1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[O]1CCCC1.c1ccccc1.c1ccccc1
• Title of publication: Isolation, structure and reactivity of a scandium boryl oxycarbene complex
• Authors of publication: Wang, Baoli; Kang, Xiaohui; Nishiura, Masayoshi; Luo, Yi; Hou, Zhaomin
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• a: 12.489 ± 0.003 Å
• b: 12.502 ± 0.003 Å
• c: 20.618 ± 0.005 Å
• α: 84.375 ± 0.004°
• β: 75.312 ± 0.004°
• γ: 65.747 ± 0.004°
• Cell volume: 2839.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No