Information card for entry 4069778

Structure parameters

• Formula: C30 H46 Li N O3
• Calculated formula: C30 H46 Li N O3
• SMILES: [Li](N(=CC1C=CC=C1)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Functional Group Chemistry at the Group 4 Bent Metallocene Frameworks: Formation and “Metal-Free” Catalytic Hydrogenation of Bis(imino-Cp)zirconium Complexes
• Authors of publication: Axenov, Kirill V.; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5148
• a: 17.307 ± 0.001 Å
• b: 9.958 ± 0.001 Å
• c: 17.545 ± 0.001 Å
• α: 90°
• β: 101.39 ± 0.01°
• γ: 90°
• Cell volume: 2964.2 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No