Information card for entry 4030966

Structure parameters

• Common name: 2,10-Dioxa-4^4,6^4,8^4-tri-tert-butyl-4^1,6^1,8^1-trimethoxy-1(1,4)-anthraquinona-4,6,8(2,6)-tribenzenacyclodecaphane
• Formula: C53.5 H59.5 Cl1.5 N O7
• Calculated formula: C53.5 H59.5 Cl1.5 N O7
• SMILES: C(Cl)(Cl)Cl.O(c1c2cc(cc1Cc1c(OC)c(cc(c1)C(C)(C)C)Cc1c(OC)c(cc(c1)C(C)(C)C)COc1ccc(OC2)c2C(=O)c3ccccc3C(=O)c12)C(C)(C)C)C.N#CC
• Title of publication: Synthesis of macrocyclic receptors with intrinsic fluorescence featuring quinizarin moieties.
• Authors of publication: Bürger, M; Katzsch, F.; Brendler, E.; Gruber, T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 4882 - 4892
• a: 32.74 ± 0.005 Å
• b: 14.888 ± 0.002 Å
• c: 38.686 ± 0.005 Å
• α: 90°
• β: 99.017 ± 0.011°
• γ: 90°
• Cell volume: 18624 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No