Information card for entry 4111978

Structure parameters

• Formula: C18 H33 Cu2 I2 Mo O4 P Ru S3
• Calculated formula: C18 H33 Cu2 I2 Mo O4 P Ru S3
• SMILES: I[Cu]12[Mo]345([Cu](I)([S]4[Ru]46789([S]13)([P](OCC)(OCC)OCC)[c]1([c]9([c]8([c]7([c]6([c]41C)C)C)C)C)C)[S]25)=O
• Title of publication: Synthesis and Crystal Structure of an Open Capsule-Type Octanuclear Heterometallic Sulfide Cluster with a Linked Incomplete Double Cubane Framework without an Intramolecular Inversion Center
• Authors of publication: Bunsho Kure; Seiji Ogo; Daisuke Inoki; Hidetaka Nakai; Kiyoshi Isobe; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14366 - 14374
• a: 9.395 ± 0.004 Å
• b: 16.327 ± 0.007 Å
• c: 19.521 ± 0.009 Å
• α: 90°
• β: 95.777 ± 0.005°
• γ: 90°
• Cell volume: 2979 ± 2 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 9
• 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: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No