Information card for entry 1503149

Structure parameters

• Formula: C42 H68 N6 O8
• Calculated formula: C42 H68 N6 O8
• SMILES: O(c1nc(OC2CC([N](=O)C(C2)(C)C)(C)C)c(OC2CC([N](=O)C(C2)(C)C)(C)C)c(c1OC1CC([N](=O)C(C1)(C)C)(C)C)C#N)C1CC([N](=O)C(C1)(C)C)(C)C
• Title of publication: Synthesis of polynitroxides based on nucleophilic aromatic substitution.
• Authors of publication: Zeika, Olaf; Li, Yongjun; Jockusch, Steffen; Parkin, Gerard; Sattler, Aaron; Sattler, Wesley; Turro, Nicholas J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 3696 - 3699
• a: 28.068 ± 0.002 Å
• b: 11.6716 ± 0.001 Å
• c: 16.1222 ± 0.0014 Å
• α: 90°
• β: 124.007 ± 0.001°
• γ: 90°
• Cell volume: 4378.3 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No