Information card for entry 7021466

Structure parameters

• Formula: C38 H44 B2 Co2 F8 N6 O6
• Calculated formula: C38 H44 B2 Co2 F8 N6 O6
• SMILES: [Co]12345[O]6[Co]78(OO1)([O]=C(O2)C)[N](Cc1c6c(cc(c1)C(C)(C)C)C[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].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: 12.0799 ± 0.0002 Å
• b: 21.2024 ± 0.0004 Å
• c: 15.9892 ± 0.0003 Å
• α: 90°
• β: 91.633 ± 0.001°
• γ: 90°
• Cell volume: 4093.54 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No