Information card for entry 7020880

Structure parameters

• Formula: C86.5 H21 N O6 P Re2 S3
• Calculated formula: C86.5 H21 N O6 P Re2 S3
• SMILES: C(=S)=S.C(#[O])[Re]123(C#[O])[P](c4ccccc4)(c4ccccc4)c4ccccc4C4N(C)CC56C74[C]42=[C]23[C]3(=[C]89c%10c4c4c7c7c%11c6c6c%12c5c2c2c3c3c5c9c9c%10c%10c4c4c7c7c%11c%11c6c6c%13c%12c2c2c3c3c5c5c9c9c%10c4c4c7c7c%11c6c6c%10c7c4c9c5c%10c3c6c2%13)[Re]8(C#[O])(C#[O])(C#[O])[S]1SO
• Title of publication: Re-Re bond breaking of (μ-H)(3)Re(3)(CO)(11)(NCMe) upon reaction with PPh(2)(o-C(6)H(4))(CH(2)NMeCH)C(60) to generates monorhenium and dirhenium phosphino-fullerene complexes.
• Authors of publication: Chen, Chia-Hsiang; Yeh, Wen-Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 2488 - 2494
• a: 10.0769 ± 0.0002 Å
• b: 22.5349 ± 0.0007 Å
• c: 24.5205 ± 0.0006 Å
• α: 90°
• β: 98.086 ± 0.002°
• γ: 90°
• Cell volume: 5512.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.1084
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No