Information card for entry 4109780

Structure parameters

• Formula: C28 H38 N2 O4
• Calculated formula: C28 H38 N2 O4
• SMILES: O=[N]1c2c(C(OC1(C)C)(C)C)cc1C(OC([N](=O)c1c2c1ccc(cc1)C(C)(C)C)(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: 8.658 ± 0.005 Å
• b: 20.436 ± 0.011 Å
• c: 28.965 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5125 ± 5 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1937
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.3285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.43321 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No