Information card for entry 7228486

Structure parameters

• Formula: C54 H57 Br4 N3 O11
• Calculated formula: C54 H57 Br4 N3 O11
• SMILES: Brc1c(O)c2cc(c1O)C(c1cc(c(O)c(Br)c1O)C(c1cc(c(O)c(Br)c1O)C(c1cc(C2CC)c(O)c(Br)c1O)CC)CC)CC.O=n1ccc(C)cc1.O=n1ccc(cc1)C.O=n1ccc(cc1)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: 13.8438 ± 0.0004 Å
• b: 26.2609 ± 0.0006 Å
• c: 14.0294 ± 0.0003 Å
• α: 90°
• β: 91.72 ± 0.002°
• γ: 90°
• Cell volume: 5098.1 ± 0.2 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0835
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No