Information card for entry 1507072

Structure parameters

• Formula: C61.75 H66.5 Br4 Cl11.5 O16
• Calculated formula: C61.75 H66.5 Br4 Cl11.5 O16
• SMILES: BrCc1c(OC(=O)C)c2C(CC)c3c(OC(=O)C)c(c(OC(=O)C)c(C(CC)c4c(OC(=O)C)c(c(OC(=O)C)c(C(CC)c5c(OC(=O)C)c(c(OC(=O)C)c(C(CC)c(c1OC(=O)C)c2)c5)CBr)c4)CBr)c3)CBr.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Alkoxy-, acyloxy-, and bromomethylation of resorcinarenes.
• Authors of publication: Nummelin, Sami; Falabu, Deszö; Shivanyuk, Alexander; Rissanen, Kari
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 2869 - 2872
• a: 18.0215 ± 0.0002 Å
• b: 24.0218 ± 0.0003 Å
• c: 36.5073 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15804.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2057
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No