Information card for entry 7133567

Structure parameters

• Chemical name: LC105
• Formula: C104 H56 Fe2 N8 O
• Calculated formula: C104 H56 Fe2 N8 O
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)c1ccc(cc1)C#C)c1ccc(cc1)C#C)c1ccc(cc1)C#C)cc6)c1ccc(cc1)C#C)O[Fe]123[n]4c5=C(c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c4cc5)c1ccc(cc1)C#C)cc2)c1ccc(cc1)C#C)c1ccc(cc1)C#C)c1ccc(cc1)C#C
• Title of publication: Porphyrin-silver acetylide cluster catalysts with dual active sites for the electrochemical reduction of CO₂.
• Authors of publication: Curet, Leonard; Foix, Dominique; Palomares, Emilio; Billon, Laurent; Viterisi, Aurelien
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 74
• Pages of publication: 10168 - 10171
• a: 18.5357 ± 0.0003 Å
• b: 22.5645 ± 0.0003 Å
• c: 21.6949 ± 0.0004 Å
• α: 90°
• β: 114.868 ± 0.002°
• γ: 90°
• Cell volume: 8232.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No