Information card for entry 1573723

Structure parameters

• Formula: C54 H44 Co F30 N8 P5 Re2
• Calculated formula: C54 H44 Co F30 N8 P5 Re2
• SMILES: [Re]123456789%10([cH]%11[cH]5[cH]4[cH]3[cH]2[cH]1%11)[c]1([cH]6[cH]7[cH]8[cH]9[cH]%101)Nc1cc2[n]3[Co]45([n]6ccccc26)([n]2c(c3c1)cccc2)[n]1ccccc1c1[n]4c(cc(N[c]23[cH]4[Re]6789%10%11%12%132([cH]4[cH]6[cH]7[cH]38)[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-].[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: 12.1888 ± 0.0005 Å
• b: 21.4924 ± 0.0007 Å
• c: 24.0881 ± 0.0007 Å
• α: 90°
• β: 104.142 ± 0.004°
• γ: 90°
• Cell volume: 6119 ± 0.4 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 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: 0.1623
• Residual factor for significantly intense reflections: 0.1195
• Weighted residual factors for significantly intense reflections: 0.3572
• Weighted residual factors for all reflections included in the refinement: 0.3996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.451
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No