Information card for entry 7031310

Structure parameters

• Formula: C20 H27 N2 O Sc
• Calculated formula: C20 H27 N2 O Sc
• SMILES: CC(C)N1C=CN2C1=[Sc]13456789([cH]%10[cH]1[cH]3[cH]4[cH]5%10)([cH]1[cH]6[cH]7[cH]8[cH]91)OC(C2)(C)C
• Title of publication: Homo- and heteroleptic alkoxycarbene f-element complexes and their reactivity towards acidic N-H and C-H bonds.
• Authors of publication: Arnold, Polly L.; Cadenbach, Thomas; Marr, Isobel H.; Fyfe, Andrew A.; Bell, Nicola L.; Bellabarba, Ronan; Tooze, Robert P.; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 38
• Pages of publication: 14346 - 14358
• a: 16.7257 ± 0.0003 Å
• b: 8.1039 ± 0.0001 Å
• c: 13.9844 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1895.49 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No