Information card for entry 1100716

Structure parameters

• Formula: C76 H142 Mo6 O54 Rh2 S16
• Calculated formula: C76 H86 Mo6 O54 Rh2 S16
• SMILES: [c]12([c]3([Rh]45671([S]1[Mo]89%10%11(=O)([S]%12[Mo]%131%11(=O)(=O)(=O)[S]4[Mo]8%12%13(=O)(O[Mo]148%11(=O)(=O)[S]%12[Mo]%13%148(=O)(=O)(=O)[S]1[Rh]18%15%16%17([c]%18([c]1([c]8([c]%17([c]%15%18C)C)C)C)C)[S]%13[Mo]%11%12%14(=O)(O9)(=O)[S]4%16)(=O)[S]5%10)=O)[c]3([c]6([c]27C)C)C)C)C.[O-]S(=O)(=O)c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)([O-])c1ccc(cc1)C.O.O.O.O.O.O.O.O=S(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].O.O.O.O.O.O.O
• Title of publication: Synthesis and characterization of a twin Cubane-type molybdenum-rhodium-sulfur cluster, [{Mo3RhCp*S4(H2O)7(O)}2]8+. X-ray structure of [{Mo3RhCpS4(H2O7O}2](CH3C6H4SO3)(8).14H2O.
• Authors of publication: Akashi, Haruo; Isobe, Kiyoshi; Shibahara, Takashi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 10
• Pages of publication: 3494 - 3498
• a: 12.2631 ± 0.0008 Å
• b: 15.911 ± 0.001 Å
• c: 17.389 ± 0.003 Å
• α: 63.704 ± 0.003°
• β: 78.688 ± 0.002°
• γ: 81.038 ± 0.002°
• Cell volume: 2973.5 ± 0.6 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4340411
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No