Information card for entry 1518976

Structure parameters

• Formula: C54 H70 I2 Mo2 O10
• Calculated formula: C54 H70 I2 Mo2 O10
• SMILES: Ic1ccc(C2=[O][Mo]345[Mo]([O]=C(O4)c4c(cc(cc4C(C)C)C(C)C)C(C)C)(OC(=[O]5)c4ccc(I)cc4)([O]=C(O3)c3c(cc(cc3C(C)C)C(C)C)C(C)C)O2)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: 10.0917 ± 0.0003 Å
• b: 10.463 ± 0.0002 Å
• c: 14.7965 ± 0.0004 Å
• α: 76.668 ± 0.002°
• β: 86.366 ± 0.001°
• γ: 65.537 ± 0.002°
• Cell volume: 1382.87 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No