Information card for entry 7228487

Structure parameters

• Formula: C57 H56 Br4 N2 O11
• Calculated formula: C57 H56 Br4 N2 O11
• SMILES: Brc1c(O)c2cc(c1O)C(c1cc(C(c3cc(C(c4cc(C2CC)c(O)c(Br)c4O)CC)c(O)c(Br)c3O)CC)c(O)c(Br)c1O)CC.O=n1c2ccccc2ccc1.O=C(C)C.O=n1cccc2c1cccc2
• 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: 14.1188 ± 0.0003 Å
• b: 26.2939 ± 0.0006 Å
• c: 14.324 ± 0.0003 Å
• α: 90°
• β: 91.644 ± 0.002°
• γ: 90°
• Cell volume: 5315.4 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No