Information card for entry 7112169

Structure parameters

• Formula: C54 H102 B2 Co3 F8 O18
• Calculated formula: C54 H102 B2 Co3 F8 O18
• SMILES: [B](F)(F)(F)[F-].CC1C(C)(C)[O]2[Co]34567([O]8C(C(C)=[O][Co]9248([O]=1)[O]=C(C)C([O]39)(C)C)(C)C)[O]1C(C(C)=[O][Co]2371([O]=C(C)C(C)([O]52)C)[O]=C(C)C([O]63)(C)C)(C)C.O1CCCC1.C1CCCO1.C1CCOC1.[B](F)(F)(F)[F-].O1CCCC1.C1CCCO1.C1CCOC1
• Title of publication: Molecular cobalt electrocatalyst for proton reduction at low overpotential
• Authors of publication: Hyun S. Ahn; Timothy C. Davenport; T. Don Tilley
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3834
• a: 9.938 ± 0.002 Å
• b: 12.36 ± 0.003 Å
• c: 15.263 ± 0.004 Å
• α: 102.448 ± 0.004°
• β: 98.325 ± 0.004°
• γ: 105.752 ± 0.004°
• Cell volume: 1720.3 ± 0.7 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No