Information card for entry 7037653

Structure parameters

• Formula: C32 H32 Br2 Co N6 O
• Calculated formula: C32 H32 Br2 Co N6 O
• SMILES: [Co]123(Br)(Br)[n]4c5cccc4c4[n]1c(ccc4)C(c1[n]2c(ccc1)c1[n]3c(ccc1)C5(C#N)CCCC)(C#N)CCCC.O
• Title of publication: Cobalt complexes of tetradentate, bipyridine-based macrocycles: their structures, properties and photocatalytic proton reduction.
• Authors of publication: Joliat, E.; Schnidrig, S.; Probst, B.; Bachmann, C.; Spingler, B.; Baldridge, K. K.; von Rohr, F.; Schilling, A.; Alberto, R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1737 - 1745
• a: 8.2089 ± 0.0009 Å
• b: 12.0442 ± 0.0008 Å
• c: 16.0938 ± 0.0015 Å
• α: 79.73 ± 0.007°
• β: 85.79 ± 0.008°
• γ: 74.422 ± 0.008°
• Cell volume: 1507.6 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0248
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No