Information card for entry 4304182

Structure parameters

• Formula: C84 H84 Co2 N22 O9
• Calculated formula: C84 H84 Co2 N22 O9
• SMILES: [Co]1234([n]5c(cccc5C(=O)N2c2ncccc2)C(=O)N1c1ncccc1)[n]1c(cccc1C(=O)N3c1ncccc1)C(=O)N4c1ncccc1.[N+](CC)(CC)(CC)CC
• Title of publication: Cobalt Coordination Induced Functionalized Molecular Clefts: Isolation of {CoIII-ZnII} Heterometallic Complexes and Their Applications in Beckmann Rearrangement Reactions
• Authors of publication: Anurag Mishra; Afsar Ali; Shailesh Upreti; Rajeev Gupta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 154 - 161
• a: 19.423 ± 0.009 Å
• b: 22.614 ± 0.011 Å
• c: 19.882 ± 0.01 Å
• α: 90°
• β: 111.393 ± 0.012°
• γ: 90°
• Cell volume: 8131 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No