Information card for entry 7108029

Structure parameters

• Formula: C55 H68 N6 P Sc
• Calculated formula: C55 H68 N6 P Sc
• SMILES: [Sc]12345([n]6ccc(N(C)C)cc6)([n]6ccc(N(C)C)cc6)(Nc6c(cccc6C(C)C)C(C)C)[cH]6[c]1(P(=Nc1c(cccc1C(C)C)C(C)C)(c1c5cccc1)c1ccccc1)[cH]2[cH]3[cH]46
• Title of publication: Intramolecular C-H bond activation induced by a scandium terminal imido complex
• Authors of publication: Zhongbao Jian; Weifeng Rong; Zehuai Mou; Yupeng Pan; Hongyan Xie; Dongmei Cui
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7516
• a: 9.9885 ± 0.0005 Å
• b: 17.1263 ± 0.0009 Å
• c: 17.6568 ± 0.0009 Å
• α: 79.885 ± 0.001°
• β: 82.14 ± 0.001°
• γ: 79.157 ± 0.001°
• Cell volume: 2903.6 ± 0.3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No