Information card for entry 4300225

Structure parameters

• Formula: C42 H64 Mo O5
• Calculated formula: C42 H64 Mo O5
• SMILES: [Mo](Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)(=O)=O.Oc1c(cccc1C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and Structural Characterization of a 4-Coordinate Molybdenum(VI) Dioxo Diaryloxide, MoO2(O-2,6-t-Bu2C6H3)2.HO-2,6-t-Bu2C6H3
• Authors of publication: Tracy A. Hanna; Christopher D. Incarvito; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 630 - 631
• a: 11.4344 ± 0.0002 Å
• b: 19.4277 ± 0.0003 Å
• c: 18.5445 ± 0.0003 Å
• α: 90°
• β: 99.1385 ± 0.0006°
• γ: 90°
• Cell volume: 4067.26 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No