Information card for entry 4066142

Structure parameters

• Common name: 2
• Formula: C46 H76 K2 N2 O5
• Calculated formula: C46 H76 K2 N2 O5
• SMILES: [K]12([N]3(c4c(cccc4C(C)C)C(C)C)[K]([O]4CCCC4)([O]41CCCC4)([O]1CCCC1)[N]2(C=C3)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 11.332 ± 0.005 Å
• b: 16.968 ± 0.005 Å
• c: 24.29 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4671 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No