Information card for entry 4124873

Structure parameters

• Formula: C53 H48 N2 O3
• Calculated formula: C53 H48 N2 O3
• SMILES: N12C3(C(C=Cc4ccccc34)=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)c3c4ccccc4ccc3C2=Nc2c1c1c(c3c2cccc3)cccc1.O(CC)C(=O)C
• Title of publication: Fast Negative Photochromism of 1,1'-Binaphthyl-Bridged Phenoxyl-Imidazolyl Radical Complex.
• Authors of publication: Yamaguchi, Tetsuo; Kobayashi, Yoichi; Abe, Jiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 906 - 913
• a: 10.089 ± 0.009 Å
• b: 18.21 ± 0.015 Å
• c: 22.72 ± 0.02 Å
• α: 90°
• β: 99.557 ± 0.014°
• γ: 90°
• Cell volume: 4116 ± 6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No