Information card for entry 4089356

Structure parameters

• Formula: C47 H54 Ir2 Mo O P2 S2
• Calculated formula: C47 H54 Ir2 Mo O P2 S2
• SMILES: [Ir]1234567([Ir]89%10%11%12%13([Mo]%141([S]28)([S]39)([P](c1ccccc1)(c1ccccc1)CC[P]%14(c1ccccc1)c1ccccc1)C#[O])[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Synthesis of a Sulfido-Capped Trinuclear Cluster [{(η5-C5Me5)Ir}2{Mo(CO)3}(μ3-S)2] and Its Reactions at the Molybdenum Site Forming a Series of Ir2MoS2Clusters
• Authors of publication: Kajitani, Hidenobu; Seino, Hidetake; Mizobe, Yasushi
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3499
• a: 19.5871 ± 0.0009 Å
• b: 10.8158 ± 0.0005 Å
• c: 21.2531 ± 0.0009 Å
• α: 90°
• β: 93.573 ± 0.001°
• γ: 90°
• Cell volume: 4493.7 ± 0.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No