Information card for entry 7228479

Structure parameters

• Formula: C75 H78 Br4 N6 O17
• Calculated formula: C75 H78 Br4 N6 O17
• SMILES: c12c(c(c(c(c1)[C@H](c1c(c(Br)c(O)c(c1)[C@H](c1c(c(c(c([C@H](c3c(c(Br)c(O)c(c3)[C@H]2CC)O)CC)c1)O)Br)O)CC)O)CC)O)Br)O.n1(=O)ccc(cc1)c1ccn(=O)cc1.n1(=O)ccc(cc1)c1ccn(=O)cc1.O=C(C)C.O=C(C)C.n1(=O)ccc(cc1)c1ccn(=O)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: 37.615 ± 0.008 Å
• b: 7.8003 ± 0.0016 Å
• c: 27.83 ± 0.006 Å
• α: 90°
• β: 120.42 ± 0.03°
• γ: 90°
• Cell volume: 7041 ± 3 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0605
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No