Information card for entry 4022070

Structure parameters

• Formula: C42 H30 Co2 N2 O12
• Calculated formula: C42 H30 Co2 N2 O12
• SMILES: [Co]12([Co]3([C]41CN1C(=O)[C@H](Oc5ccccc5)[C@@H]1c1c(OCCOc5c([C@@H]6N(C[C]23=4)C(=O)[C@@H]6Oc2ccccc2)cccc5)cccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[Co]12([Co]3([C]41CN1C(=O)[C@@H](Oc5ccccc5)[C@H]1c1c(OCCOc5c([C@H]6N(C[C]23=4)C(=O)[C@H]6Oc2ccccc2)cccc5)cccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of Highly Functionalized Macrocycles by the Peripheral Functionalization of Macrocyclic Diimines
• Authors of publication: Miguel A. Sierra; Daniel Pellico; Mar Gómez-Gallego; María José Mancheño; Rosario Torres
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8787 - 8793
• a: 20.785 ± 0.0016 Å
• b: 11.9521 ± 0.0009 Å
• c: 16.836 ± 0.0012 Å
• α: 90°
• β: 108.458 ± 0.002°
• γ: 90°
• Cell volume: 3967.3 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No