Information card for entry 4314524

Structure parameters

• Formula: C54 H90 Cl4 N4 Re6 S8
• Calculated formula: C54 H90 Cl4 N4 Re6 S8
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[S]12[Re]345678(Cl)[Re]9%10%11%12%131(Cl)[S]1[Re]%14%15%16%17%18%11([S]%11[Re]%19%20%216%16([S]3[Re]28%13%18%21([n]2ccc(cc2)c2ccccc2)([S]9%14)[S]%15%19)([S]4[Re]7%121%17%11%20([n]1ccc(cc1)c1ccccc1)[S]5%10)Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Excited-State Properties of Octahedral Hexarhenium(III) Complexes with Redox-active N-heteroaromatic Ligands
• Authors of publication: Takashi Yoshimura; Chiaki Suo; Kiyoshi Tsuge; Shoji Ishizaka; Koichi Nozaki; Yoichi Sasaki; Noboru Kitamura; Atsushi Shinohara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 531 - 540
• a: 13.087 ± 0.004 Å
• b: 16.822 ± 0.006 Å
• c: 15.229 ± 0.005 Å
• α: 90°
• β: 98.54 ± 0.01°
• γ: 90°
• Cell volume: 3315.5 ± 1.9 ų
• Cell temperature: 170.2 K
• Ambient diffraction temperature: 170.2 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 significantly intense reflections: 0.0238
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No