Information card for entry 4348159

Structure parameters

• Formula: C98 H114 I8 Mo6 N2 O12
• Calculated formula: C98 H114 I8 Mo6 N2 O12
• SMILES: [I]12[Mo]345678([Mo]9%10%11%12%131([I]1[Mo]%14%15%16%17%18%11([I]9[Mo]9%117%12%17([I]%14[Mo]7%126%16%11([I]3[Mo]28%131%18%12([I]%157)OC(=O)c1c2c(cccc2)ccc1)([I]59)OC(=O)c1c2c(ccc1)cccc2)([I]4%10)OC(=O)c1c2c(cccc2)ccc1)OC(=O)c1c2c(cccc2)ccc1)OC(=O)c1c2ccccc2ccc1)OC(=O)c1c2c(cccc2)ccc1.[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: 14.2267 ± 0.001 Å
• b: 16.1895 ± 0.0012 Å
• c: 21.969 ± 0.0016 Å
• α: 90°
• β: 96.476 ± 0.002°
• γ: 90°
• Cell volume: 5027.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1517
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No