Information card for entry 4115939

Structure parameters

• Formula: C35 H46 N4 O4
• Calculated formula: C35 H46 N4 O4
• SMILES: C12(c3cc(ccc3C(C1)(C)C)C1=N(=O)C(C)(C)C([N]1=O)(C)C)c1cc(ccc1C(C2)(C)C)C1=N(=O)C(C)(C)C([N]1=O)(C)C
• Title of publication: Synthesis, Crystal Structure, Magnetic, and Electron Paramagnetic Resonance Properties of a Spiroconjugated Biradical. Evidence for Spiroconjugation Exchange Pathway
• Authors of publication: Natia L. Frank; Rodolphe Clérac; Jean-Pascal Sutter; Nathalie Daro; Olivier Kahn; Claude Coulon; Michael T. Green; Stéphane Golhen; Lahcène Ouahab
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 2053 - 2061
• a: 24.861 ± 0.01 Å
• b: 12.129 ± 0.003 Å
• c: 12.258 ± 0.006 Å
• α: 90°
• β: 117.482 ± 0.019°
• γ: 90°
• Cell volume: 3279 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2025
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No