Information card for entry 1518973

Structure parameters

• Formula: C54 H70 F2 Mo2 O10
• Calculated formula: C54 H70 F2 Mo2 O10
• SMILES: [Mo]1234[Mo]([O]=C(O4)c4ccc(F)cc4)(OC(=[O]3)c3c(cc(cc3C(C)C)C(C)C)C(C)C)([O]=C(O2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)OC(=[O]1)c1ccc(F)cc1.O1CCCC1.O1CCCC1
• Title of publication: Molecular ordering by halide-halide interactions in dimolybdenum p-halobenzoates
• Authors of publication: Malcolm H. Chisholm; Christopher B. Durr; Thomas F. Spilker; Philip J. Young
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2015
• Journal volume: 424
• Pages of publication: 300 - 307
• a: 10.1027 ± 0.0002 Å
• b: 15.2966 ± 0.0004 Å
• c: 17.1975 ± 0.0004 Å
• α: 90°
• β: 94.985 ± 0.002°
• γ: 90°
• Cell volume: 2647.6 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No