Information card for entry 8000007

Structure parameters

• Formula: C114 H88 Co5 O19
• Calculated formula: C114 H88 Co5 O19
• SMILES: [Co]1234[O]5[Co]67([O]83[Co]3([O]2c2c9ccccc9c9ccccc9c2[O]2[Co]9([O]1c1c5c5ccccc5c5ccccc15)(Oc1c5ccccc5c5ccccc5c1O9)([O]1[Co]2([O]4c2c8c4ccccc4c4ccccc24)(Oc2c4ccccc4c4ccccc4c12)[O]1CCCC1)[OH2])(Oc1c2ccccc2c2ccccc2c1[O]63)[O]1CCCC1)(Oc1c2ccccc2c2ccccc2c1O7)[O]1CCCC1.O1CCCC1
• Title of publication: Formation of a Ligand-based Mixed-valence Cluster Triggered by Dehydration Condensation of Semiquinonates with o-Phenylenediamines
• Authors of publication: Ho-Chol Chang; Nao Nishida; Susumu Kitagawa
• Journal of publication: Chemistry Letters
• Year of publication: 2005
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 402
• a: 23.109 ± 0.001 Å
• b: 26.16 ± 0.001 Å
• c: 36.85 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22276 ± 1 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 2.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No