Information card for entry 1518974

Structure parameters

• Formula: C54 H70 Cl2 Mo2 O10
• Calculated formula: C54 H70 Cl2 Mo2 O10
• SMILES: [Mo]1234[Mo]([O]=C(O2)c2ccc(Cl)cc2)(OC(=[O]1)c1ccc(Cl)cc1)([O]=C(O4)c1c(cc(cc1C(C)C)C(C)C)C(C)C)OC(=[O]3)c1c(cc(cc1C(C)C)C(C)C)C(C)C.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: 10.5454 ± 0.0003 Å
• b: 28.454 ± 0.0009 Å
• c: 10.065 ± 0.0003 Å
• α: 90°
• β: 115.025 ± 0.001°
• γ: 90°
• Cell volume: 2736.58 ± 0.14 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No