Information card for entry 1531312

Structure parameters

• Formula: C54 H81 B N3 O2 Sc Si
• Calculated formula: C54 H81 B N3 O2 Sc Si
• SMILES: [Sc]12345(N(c6ccccc6)[Si]([c]62[c]3([c]4([c]5([c]61C)C)C)C)(C)C)(OC1B2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C1(C)C)[O]1CCCC1.CCCCCC
• 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: 13.706 ± 0.003 Å
• b: 12.501 ± 0.003 Å
• c: 31.255 ± 0.007 Å
• α: 90°
• β: 97.34 ± 0.005°
• γ: 90°
• Cell volume: 5311 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1264
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No