Information card for entry 4326491

Structure parameters

• Formula: C59 H117 Cl5 N4 Re6 S8
• Calculated formula: C59 H117 Cl5 N4 Re6 S8
• SMILES: [Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%203([Re]3%2128([Re]9%141(Cl)([S]%123)([S]%19%21)([S]%13%16)[S]%17%20)(Cl)([S]4%10)[S]5%18)(Cl)[S]7%15)(Cl)[S]6%11)Cl)[n]1ccc(cc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: direct Observation of a {Re6(μ3-S)8} Core-to-Ligand Charge-Transfer Excited State in an Octahedral Hexarhenium Complex
• Authors of publication: Takashi Yoshimura; Shoji Ishizaka; Tatsuya Kashiwa; Akitaka Ito; Eri Sakuda; Atsushi Shinohara; Noboru Kitamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9918 - 9920
• a: 14.221 ± 0.001 Å
• b: 20.226 ± 0.001 Å
• c: 27.156 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7811 ± 0.9 ų
• Cell temperature: 170.2 K
• Ambient diffraction temperature: 170.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No