Information card for entry 7110999

Structure parameters

• Formula: C21 H12 Co4 O11 S3
• Calculated formula: C21 H12 Co4 O11 S3
• SMILES: [Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]41=[C]23CSCC[S]1[Co]23([Co]5(C#[O])(C#[O])(C#[O])[C]2(CSCC1)=[C]435)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: The formation of sulfur macrocycles containing dialkyne units
• Authors of publication: Davies, John E.; Hope-Weeks, Louisa J.; Mays, Martin J.; Raithby, Paul R.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 15
• Pages of publication: 1411
• a: 10.3957 ± 0.0003 Å
• b: 10.4236 ± 0.0003 Å
• c: 12.737 ± 0.0003 Å
• α: 97.388 ± 0.002°
• β: 93.166 ± 0.002°
• γ: 96.499 ± 0.002°
• Cell volume: 1356.52 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.0736
• Goodness-of-fit parameter for all reflections: 1.207
• Goodness-of-fit parameter for significantly intense reflections: 0.879
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No