Information card for entry 1557724

Structure parameters

• Formula: C26 H28 Br2 Co N4 O4
• Calculated formula: C26 H28 Br2 Co N4 O4
• SMILES: c12cccc3c4cccc5[n]4[Co]4([n]13)(Br)([n]1c(c3cccc(C5(O)C)[n]43)cccc1C2(O)C)Br.OC.OC
• Title of publication: Mechanistic insights into photocatalysis and over two days of stable H2 generation in electrocatalysis by a molecular cobalt catalyst immobilized on TiO2
• Authors of publication: Weder, Nicola; Probst, Benjamin; Sévery, Laurent; Fernández-Terán, Ricardo J.; Beckord, Jan; Blacque, Olivier; Tilley, S. David; Hamm, Peter; Osterwalder, Jürg; Alberto, Roger
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 2549 - 2560
• a: 8.0833 ± 0.0001 Å
• b: 11.8214 ± 0.0001 Å
• c: 13.6272 ± 0.0001 Å
• α: 90°
• β: 95.751 ± 0.001°
• γ: 90°
• Cell volume: 1295.61 ± 0.02 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No