Information card for entry 4109779

Structure parameters

• Formula: C18 H26 N2 O4
• Calculated formula: C18 H26 N2 O4
• SMILES: O=[N]1c2c(C(OC1(C)C)(C)C)cc1C(OC([N](=O)c1c2)(C)C)(C)C
• Title of publication: Conformationally Constrained, Stable, Triplet Ground State (S=1) Nitroxide Diradicals. Antiferromagnetic Chains of S=1 Diradicals
• Authors of publication: Andrzej Rajca; Masahiro Takahashi; Maren Pink; Gaëlle Spagnol; Suchada Rajca
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10159 - 10170
• a: 8.7862 ± 0.0009 Å
• b: 8.0998 ± 0.0008 Å
• c: 24.1 ± 0.002 Å
• α: 90°
• β: 92.679 ± 0.003°
• γ: 90°
• Cell volume: 1713.2 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No