Information card for entry 7228483

Structure parameters

• Formula: C57 H68 Br4 N2 O15
• Calculated formula: C57 H68 Br4 N2 O15
• SMILES: O=n1ccc(OC)cc1.O=C(C)C.O=C(C)C.Brc1c(c2[C@H](c3c(c(c(c(c3)[C@@H](CC)c3cc(c(O)c(Br)c3O)[C@H](c3c(c(Br)c(c(c3)[C@@H](CC)c(c2)c1O)O)O)CC)O)Br)O)CC)O.n1(=O)ccc(OC)cc1.O=C(C)C
• Title of publication: Endo-/Exo- and Halogen Bonded Complexes of Conformationally Rigid Cethyl-2-bromoresorcinarene and aromatic N-oxides
• Authors of publication: Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Ras, Robin H.A.; Trant, John; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 31.3059 ± 0.0019 Å
• b: 8.0079 ± 0.0005 Å
• c: 23.0375 ± 0.0017 Å
• α: 90°
• β: 96.653 ± 0.007°
• γ: 90°
• Cell volume: 5736.5 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1101
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No