Information card for entry 4348160

Structure parameters

• Formula: C50 H72 F30 I8 Mo6 N2 O12
• Calculated formula: C50 H72 F30 I8 Mo6 N2 O12
• SMILES: [I]12[Mo]345678([I]9[Mo]%10%11%12%1313([I]1[Mo]3%14%1524%10(OC(=O)C(C(F)(F)F)(F)F)[I]2[Mo]4%10%16%121%14([I]1[Mo]%127%152%10([I]5[Mo]89%13%161%12([I]%114)OC(=O)C(C(F)(F)F)(F)F)([I]63)OC(=O)C(C(F)(F)F)(F)F)OC(=O)C(C(F)(F)F)(F)F)OC(=O)C(C(F)(F)F)(F)F)OC(=O)C(C(F)(F)F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthetic Tuning of Redox, Spectroscopic, and Photophysical Properties of {Mo6I8}(4+) Core Cluster Complexes by Terminal Carboxylate Ligands.
• Authors of publication: Mikhailov, Maxim A.; Brylev, Konstantin A.; Abramov, Pavel A.; Sakuda, Eri; Akagi, Soichiro; Ito, Akitaka; Kitamura, Noboru; Sokolov, Maxim N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8437 - 8445
• a: 12.5244 ± 0.0005 Å
• b: 21.0853 ± 0.0008 Å
• c: 16.6103 ± 0.0005 Å
• α: 90°
• β: 105.959 ± 0.001°
• γ: 90°
• Cell volume: 4217.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No