Information card for entry 7154437

Structure parameters

• Formula: C47 H47 N O3
• Calculated formula: C47 H47 N O3
• SMILES: O1c2c(C(C)(C)C)cc3Oc4c5c3c2c2c1c(cc1Oc3c(cc6n(c(c5c6c3c21)cc4C(C)(C)C)Cc1ccccc1)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and properties of unsymmetrical azatrioxa[8]circulenes.
• Authors of publication: Plesner, Malene; Hensel, Thomas; Nielsen, Bjarne E.; Kamounah, Fadhil S.; Brock-Nannestad, Theis; Nielsen, Christian B.; Tortzen, Christian G.; Hammerich, Ole; Pittelkow, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5937 - 5943
• a: 15.394 ± 0.0017 Å
• b: 13.3282 ± 0.0013 Å
• c: 18.339 ± 0.002 Å
• α: 90°
• β: 107.045 ± 0.004°
• γ: 90°
• Cell volume: 3597.4 ± 0.7 ų
• Cell temperature: 122.15 K
• Ambient diffraction temperature: 122.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No