Information card for entry 7111001

Structure parameters

• Formula: C22 H12 Co4 O13 S2
• Calculated formula: C22 H12 Co4 O13 S2
• SMILES: [Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]41=[C]23[C]12[Co]3([Co]1(C#[O])(C#[O])(C#[O])[C]=23CSCCOCCSC4)(C#[O])(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: 9.392 ± 0.0002 Å
• b: 16.392 ± 0.0007 Å
• c: 18.502 ± 0.0007 Å
• α: 90°
• β: 90.255 ± 0.002°
• γ: 90°
• Cell volume: 2848.42 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No