Information card for entry 4332460

Structure parameters

• Formula: C94 H109 Br4 Li4 Mo2 N3 O20
• Calculated formula: C88 H100 Br4 Li4 Mo2 O20
• SMILES: [Mo]1234([O]5[Li]([O]2c2c6Cc7cc(Br)cc(Cc8cccc(c58)Cc5cc(Br)cc(Cc2ccc6)c5O3)c7O1)[O]1CCCC1)=[O][Li]([O]1CCCC1)([O]1CCCC1)[O]=[Mo]123([O]5[Li]([O]2c2c6Cc7cc(Br)cc(Cc8cccc(c58)Cc5cc(Br)cc(Cc2ccc6)c5O3)c7O1)[O]1CCCC1)=[O][Li]([O]=4)([O]1CCCC1)[O]1CCCC1.O1CCCC1.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: 18.0459 ± 0.0011 Å
• b: 15.3228 ± 0.0009 Å
• c: 19.24 ± 0.0012 Å
• α: 90°
• β: 115.58 ± 0.001°
• γ: 90°
• Cell volume: 4798.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No