Information card for entry 4110835

Structure parameters

• Chemical name: Ir4(CO)6{mu3-kappa3-PPh2(o-C6H4)P(o-C6H4)PPh(eta1-o-C6H4)} (mu3-eta2:eta2:eta2-C60)
• Formula: C106 H27 Ir4 O6 P3 S8
• Calculated formula: C106 H27 Ir4 O6 P3 S8
• SMILES: [Ir]12345([Ir]6789([Ir]%101([Ir]16([P](c6ccccc6)(c6ccccc6)c6ccccc6[P]21c1ccccc1[P]3(c1c7cccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])[C]12[C]39=[C]68[C]75=[C]54[C]%10=1c1c4c5c5c8c7c7c6c6c9c3c3c2c2c1c1c%10c4c4c5c5c8c8c7c7c6c6c9c9c3c3c2c1c1c2c%10c4c4c5c5c8c7c7c6c6c9c3c1c1c2c4c5c7c61)C#[O])C#[O].C(=S)=S.C(=S)=S.C(=S)=S.C(=S)=S
• Title of publication: Synthetic, Electrochemical, and Theoretical Studies of Tetrairidium Clusters Bearing Mono- and Bis[60]fullerene Ligands
• Authors of publication: Bo Keun Park; Gaehang Lee; Kyoung Hoon Kim; Hongkyu Kang; Chang Yeon Lee; Md. Arzu Miah; Jaehoon Jung; Young-Kyu Han; Joon T. Park
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 11160 - 11172
• a: 17.472 ± 0.005 Å
• b: 20.071 ± 0.006 Å
• c: 22.639 ± 0.006 Å
• α: 90°
• β: 100.739 ± 0.005°
• γ: 90°
• Cell volume: 7800 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No