Information card for entry 7062050

Structure parameters

• Common name: MR530
• Chemical name: dodecahydro-1H,6H-2,8-(epoxyethanooxyethanooxy[1,5]naphthalenooxyethanooxyethanooxy)-5,11-ethanodibenzo[b,f][1,5]diazocine.1,2,7(4,1),6(1,4)-tetrapyridin-1-iuma-4,9(1,4)-dibenzenacyclodecaphane-11,21,61,71-tetraium.tetrakis hexafluorophosphate
• Formula: C72 H73 F24 N7 O7 P4
• Calculated formula: C72 H73 F24 N7 O7 P4
• Title of publication: A nitrogen-based chiral catenane for enantioenriching photocatalytic aerobic oxidation
• Authors of publication: Kazem-Rostami, Masoud
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 45
• Pages of publication: 21898 - 21905
• a: 13.9868 ± 0.0003 Å
• b: 22.2742 ± 0.0004 Å
• c: 23.3991 ± 0.0005 Å
• α: 90°
• β: 94.2222 ± 0.0018°
• γ: 90°
• Cell volume: 7270.1 ± 0.3 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 6
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No