Information card for entry 7114300

Structure parameters

• Chemical name: 5,17-Di-(N-p-tert-butyl-N-hydroxyamino)-11,23-di-bromo- 25,26,27,28-tetramethoxycalix(4)arene
• Formula: C40 H48 Br2 N2 O6
• Calculated formula: C40 H48 Br2 N2 O6
• SMILES: Brc1cc2Cc3cc(N(O)C(C)(C)C)cc(Cc4cc(Br)cc(Cc5cc(N(O)C(C)(C)C)cc(Cc(c1)c2OC)c5OC)c4OC)c3OC
• Title of publication: Synthesis and reversible thermo-induced conformational transitions of a stable nitroxide biradical based on calix[4]areneElectronic supplementary information (ESI) available: selected experimental details. See http://www.rsc.org/suppdata/cc/b2/b201010k/
• Authors of publication: Wang, Qi; Li, Yong; Wu, Guo-shi
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 1268
• a: 32.255 ± 0.007 Å
• b: 14.394 ± 0.003 Å
• c: 21.753 ± 0.005 Å
• α: 90°
• β: 110.21 ± 0.009°
• γ: 90°
• Cell volume: 9478 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1467
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No