Information card for entry 4074345

Structure parameters

• Formula: C90 H21 N3 O6 Os3
• Calculated formula: C90 H21 N3 O6 Os3
• SMILES: [Os]123([Os]45([Os]61(C#[N]Cc1ccccc1)(C#[O])(C#[O])[C]17[C]85=[C]54c4c9c%10[C]35=[C]32[C]6=1c1c2c3c3c%10c5c6c3c3c2c2c%10c1c1c7c7c8c8c4c4c%11c9c5c5c9c6c6c3c2c2c3c%10c1c1c7c7c8c4c4c(c%115)c5c9c6c2c2c3c1c7c4c52)(C#[N]Cc1ccccc1)(C#[O])C#[O])(C#[N]Cc1ccccc1)(C#[O])C#[O]
• Title of publication: Syntheses, Structures, and Electrochemical Properties of Os3(CO)9-n(CNCH2Ph)n(μ3-η2:η2:η2-C60) (n= 2−4)
• Authors of publication: Lee, Chang Yeon; Park, Bo Keun; Yoon, Jung Hee; Hong, Chang Seop; Park, Joon T.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4634
• a: 12.794 ± 0.003 Å
• b: 32.934 ± 0.007 Å
• c: 13.326 ± 0.003 Å
• α: 90°
• β: 93.81 ± 0.03°
• γ: 90°
• Cell volume: 5603 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No