Information card for entry 7129345

Structure parameters

• Formula: C79 H64 B4 F16 Fe2 N23 O7
• Calculated formula: C79 H64 B4 F16 Fe2 N23 O7
• SMILES: [Fe]12345[n]6cc(/C=N/NC(=O)CCC(=O)N/N=C/c7c[n]8[Fe]9%10([n]%11cc(/C=N/NC(=O)CCC(=O)N/N=C/c%12c[n]1c(c1[n]4cccc1)cc%12)ccc%11c1[n]%10cccc1)([n]1c(c4[n]9cc(/C=N/NC(=O)CCC(=O)N/N=C/c9c[n]5c(c5[n]2cccc5)cc9)cc4)cccc1)c1c(c8cc7)cccc1)ccc6c1[n]3cccc1.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Dye-loaded metal-organic helical capsules applied to the combination of photocatalytic H2S splitting and nitroaromatic hydrogenation
• Authors of publication: Yang, Yang; Li, Hanning; Jing, Xu; Wu, Yuchen; Shi, Youpeng; Duan, Chunying
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 12.7733 ± 0.0013 Å
• b: 19.091 ± 0.002 Å
• c: 22.774 ± 0.003 Å
• α: 104.066 ± 0.005°
• β: 100.757 ± 0.004°
• γ: 94.934 ± 0.004°
• Cell volume: 5241.8 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1705
• Residual factor for significantly intense reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.3021
• Weighted residual factors for all reflections included in the refinement: 0.3456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No