Information card for entry 4332458

Structure parameters

• Formula: C34 H28 Mo O6
• Calculated formula: C34 H28 Mo O6
• SMILES: [Mo]123(Oc4c5cccc4Cc4cccc(c4O1)Cc1cccc(c1O2)Cc1cccc(c1O3)C5)(=O)[OH2].c1ccccc1
• 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: 9.9482 ± 0.0007 Å
• b: 17.0987 ± 0.0011 Å
• c: 15.8339 ± 0.001 Å
• α: 90°
• β: 97.704 ± 0.001°
• γ: 90°
• Cell volume: 2669.1 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No