Information card for entry 1573724

Structure parameters

• Formula: C54 H44 Co F24 N8 P4 Re2
• Calculated formula: C54 H44 Co F24 N8 P4 Re2
• SMILES: [Re]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5%11)[c]1([cH]%10[cH]9[cH]8[cH]7[cH]61)Nc1cc2[n]3[Co]45([n]6c2cccc6)([n]2c(c3c1)cccc2)[n]1ccccc1c1[n]4c(cc(N[c]23[cH]4[Re]6789%10%11%12%132([cH]3[cH]6[cH]7[cH]48)[cH]2[cH]9[cH]%10[cH]%11[cH]%12[cH]%132)c1)c1[n]5cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The role of [Re(η6-arene)2]+ substituents in electro- and photocatalytic water reduction with [Co(terpy)2]3+ catalysts
• Authors of publication: Csucker, Joshua; Grundmann, Nora Sophie; Blacque, Olivier; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1627 - 1633
• a: 9.24728 ± 0.00016 Å
• b: 27.2919 ± 0.0006 Å
• c: 24.3585 ± 0.0004 Å
• α: 90°
• β: 95.1273 ± 0.0016°
• γ: 90°
• Cell volume: 6122.9 ± 0.2 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No