Information card for entry 7029235

Structure parameters

• Formula: C30 H51 N6 O3 Sc
• Calculated formula: C30 H51 N6 O3 Sc
• SMILES: CC(C)N1C=CN2C1=[Sc]13(=C4N(C(C)C)C=CN4CC(C)(C)O1)(=C1N(C(C)C)C=CN1CC(C)(C)O3)OC(C2)(C)C
• Title of publication: Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex.
• Authors of publication: Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 34 - 37
• a: 19.3553 ± 0.0003 Å
• b: 10.4491 ± 0.0002 Å
• c: 39.27 ± 0.0007 Å
• α: 90°
• β: 95.841 ± 0.002°
• γ: 90°
• Cell volume: 7900.9 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No