Information card for entry 7021469

Structure parameters

• Formula: C38 H39 Cl5 Co2 N6 O13
• Calculated formula: C38 H39 Cl5 Co2 N6 O13
• SMILES: [Co]12345OO[Co]678([O]1c1c(cc(cc1C[N]7(Cc1[n]8cccc1)Cc1[n]6cccc1)C(C)(C)C)C[N]4(Cc1[n]5cccc1)Cc1[n]2cccc1)[O]=C(O3)C(Cl)(Cl)Cl.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Tuning affinity and reversibility for O2 binding in dinuclear Co(ii) complexes.
• Authors of publication: Vad, Mads S.; Johansson, Frank B.; Seidler-Egdal, Rune Kirk; McGrady, John E.; Novikov, Sergey M.; Bozhevolnyi, Sergey I.; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 27
• Pages of publication: 9921 - 9929
• a: 12.34 ± 0.002 Å
• b: 16.437 ± 0.003 Å
• c: 18.524 ± 0.003 Å
• α: 77.664 ± 0.006°
• β: 88.953 ± 0.006°
• γ: 73.611 ± 0.006°
• Cell volume: 3517.8 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1182
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No