Information card for entry 7029237

Structure parameters

• Formula: C106 H168 N12 O12 S8 Sc2
• Calculated formula: C106 H168 N12 O12 S8 Sc2
• SMILES: CC(C)N1C=CN2C1=[Sc]1(OC(C[n+]3ccn(C(C)C)c3C(=S)[S-])(C)C)(OC(Cn3c(C(=S)[S-])[n+](C(C)C)cc3)(C)C)[O](C(C2)(C)C)[Sc]2(=C3N(C(C)C)C=CN3CC(C)([O]12)C)(OC(C[n+]1ccn(C(C)C)c1C(=S)[S-])(C)C)OC(C[n+]1ccn(C(C)C)c1C(=S)[S-])(C)C.O1CCCC1.O1CCCC1.C1CCCO1.c1ccccc1.c1ccccc1.O1CCCC1.O1CCCC1.O1CCCC1.c1ccccc1
• 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: 15.0794 ± 0.0014 Å
• b: 15.1041 ± 0.0011 Å
• c: 15.2673 ± 0.0013 Å
• α: 72.737 ± 0.007°
• β: 60.94 ± 0.009°
• γ: 84.799 ± 0.007°
• Cell volume: 2896.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No