Information card for entry 4348156

Structure parameters

• Formula: C44 H90 I8 Mo6 N2 O12
• Calculated formula: C44 H90 I8 Mo6 N2 O12
• SMILES: C(=O)(C)O[Mo]1234567[I]8[Mo]9%10%11%12%135([I]5[Mo]%14%15%16%17%18%11([I]9[Mo]9%1168%12%17([I]1[Mo]164%16%11([I]2[Mo]7%135%186([I]%141)([I]3%10)OC(=O)C)([I]%159)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.[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: 11.8966 ± 0.0004 Å
• b: 20.0367 ± 0.0007 Å
• c: 14.4535 ± 0.0005 Å
• α: 90°
• β: 95.478 ± 0.001°
• γ: 90°
• Cell volume: 3429.5 ± 0.2 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: 0.0668
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No