Information card for entry 7062049

Structure parameters

• Common name: MR524
• Formula: C34 H36 N2 O6
• Calculated formula: C34 H36 N2 O6
• SMILES: O1c2ccc3N4CCN(Cc3c2)c2ccc(OCCOCCOc3c5cccc(OCCOCC1)c5ccc3)cc2C4
• 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: 15.8359 ± 0.0004 Å
• b: 8.6724 ± 0.0002 Å
• c: 20.5944 ± 0.0005 Å
• α: 90°
• β: 95.268 ± 0.002°
• γ: 90°
• Cell volume: 2816.39 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No