Information card for entry 7031316

Structure parameters

• Formula: C34 H56 N7 O3 Sc
• Calculated formula: C34 H56 N7 O3 Sc
• SMILES: [Sc]123(OC(CN4C=3N(C(C)C)C=C4)(C)C)(OC(CN3C=2N(C(C)C)C=C3)(C)C)OC(CN2C=1N(C(C)C)C=C2)(C)C.[nH]1cccc1
• 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: 10.328 ± 0.0003 Å
• b: 11.0932 ± 0.0003 Å
• c: 17.6674 ± 0.0005 Å
• α: 74.577 ± 0.003°
• β: 89.538 ± 0.002°
• γ: 75.363 ± 0.002°
• Cell volume: 1884.15 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No