Information card for entry 7062052

Structure parameters

• Common name: SS-TBDR34C6 . BlueBox . 4PF6
• Chemical name: (2S,4aR,5S,6aS,22S,25aS,26S)-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: C70 H69 F24 N6 O6 P4
• Calculated formula: C70 H69 F24 N6 O6 P4
• SMILES: [n+]12Cc3ccc(C[n+]4ccc(c5cc[n+](Cc6ccc(C[n+]7ccc(c(cc1)cc2)cc7)cc6)cc5)cc4)cc3.O1c2ccc3N4Cc5cc(OCCOCCOc6c7cccc(OCCOCC1)c7ccc6)ccc5N(CC4)Cc3c2.[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: 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: 14.1062 ± 0.0003 Å
• b: 25.2825 ± 0.0007 Å
• c: 24.5285 ± 0.0008 Å
• α: 90°
• β: 91.98 ± 0.003°
• γ: 90°
• Cell volume: 8742.6 ± 0.4 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.1291
• Weighted residual factors for significantly intense reflections: 0.3292
• Weighted residual factors for all reflections included in the refinement: 0.346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No