Information card for entry 4332454

Structure parameters

• Formula: C36 H34 K2 Mo N2 O7
• Calculated formula: C36 H34 K2 Mo N2 O7
• SMILES: [Mo]123(=O)(=O)Oc4c5cccc4Cc4cccc(c4O1)Cc1cccc(c1O3)Cc1cccc(c1O2)C5.[K+].[K+].N#CC.N#CC.O1CCCC1
• Title of publication: Molybdocalixarene Structure Control via Rim Deprotonation. Synthesis, Characterization, and Crystal Structures of Calix[4]arene Mo(VI) Monooxo Complexes and Calix[4]arene Alkali Metal/Mo(VI) Dioxo Complexes
• Authors of publication: Liu, Lihua; Zakharov, Lev N.; Golen, James A.; Rheingold, Arnold L.; Watson, William H.; Hanna, Tracy A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4247 - 4260
• a: 12.5343 ± 0.0008 Å
• b: 20.9472 ± 0.0014 Å
• c: 25.084 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6586 ± 0.8 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No