Information card for entry 1515515

Structure parameters

• Formula: C28 H12 Co4 O14
• Calculated formula: C28 H12 Co4 O14
• SMILES: [Co]12([Co]3([C]1(COc1cccc4c1cccc4OC[C]14[Co]5([Co]1([CH]=45)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])=[CH]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly
• Authors of publication: Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 494
• a: 12.9114 ± 0.0003 Å
• b: 10.3713 ± 0.0003 Å
• c: 12.8078 ± 0.0003 Å
• α: 90°
• β: 119.78 ± 0.0012°
• γ: 90°
• Cell volume: 1488.57 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No