Information card for entry 1507781

Structure parameters

• Formula: C46 H42 Cu2 N4 O5
• Calculated formula: C46 H42 Cu2 N4 O5
• SMILES: OCC.[Cu]123Oc4c(C=[N]2Cc2cccc(C[N]5[Cu]6(Oc7ccccc7C=5)Oc5ccccc5C=[N]6Cc5cccc(c5)C[N]3=Cc3ccccc3O1)c2)cccc4
• Title of publication: Synthesis, Crystal Structure and Catalytic studies on Dinuclear Cu(II)-Mesocates
• Authors of publication: Selvakumar, P M; Nadella, N; Prathap, K J; Kureshy, R I; Suresh, E; Subramanian, P S
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2011
• Journal volume: 375
• Journal issue: 1
• Pages of publication: 106 - 113
• a: 16.4414 ± 0.0012 Å
• b: 9.8667 ± 0.0007 Å
• c: 24.3148 ± 0.0018 Å
• α: 90°
• β: 90.674 ± 0.001°
• γ: 90°
• Cell volume: 3944.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No