Information card for entry 4066146

Structure parameters

• Common name: 6
• Formula: C34 H52 Cl2 N2 O2 Sc
• Calculated formula: C34 H52 Cl2 N2 O2 Sc
• SMILES: [Sc]1(Cl)(Cl)([O]2CCCC2)([O]2CCCC2)[N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Salt Metathesis and Direct Reduction Reactions Leading to Group 3 Metal Complexes with aN,N′-Bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene Ligand and Their Solid-State Structures
• Authors of publication: Panda, Tarun K.; Kaneko, Hiroshi; Pal, Kuntal; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2610
• a: 10.119 ± 0.005 Å
• b: 19.672 ± 0.005 Å
• c: 18.364 ± 0.005 Å
• α: 90°
• β: 105.835 ± 0.018°
• γ: 90°
• Cell volume: 3517 ± 2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No