Information card for entry 1531313

Structure parameters

• Formula: C53 H75 B N3 O4 Sc Si
• Calculated formula: C53 H68 B N3 O4 Sc Si
• SMILES: [Sc]12345678(O[C]2(=[C]3(O[Si]([c]24[c]5([c]6([c]7([c]82C)C)C)C)(C)C)N1c1ccccc1)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 12.0903 ± 0.0016 Å
• b: 12.7458 ± 0.0017 Å
• c: 18.106 ± 0.002 Å
• α: 93.545 ± 0.002°
• β: 99.571 ± 0.002°
• γ: 114.287 ± 0.002°
• Cell volume: 2481.3 ± 0.5 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: 0.1064
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No