Information card for entry 7129889

Structure parameters

• Formula: C44 H37 N3 O
• Calculated formula: C44 H37 N3 O
• SMILES: n1c(c(n2c1c1c(C32C=C2c4cc(c5ccc(C(C)(C)C)cc5)ccc4N=C2C=C3)cccc1)c1ccccc1)c1ccccc1.OC
• Title of publication: Photochromic Carbazolyl-Imidazolyl Radical Complex
• Authors of publication: Kawanishi, Yasuki; Segawa, Yasutomo; Mutoh, Katsuya; Abe, Jiro; Kobayashi, Yoichi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.8537 ± 0.0006 Å
• b: 11.6155 ± 0.0003 Å
• c: 15.5263 ± 0.0008 Å
• α: 89.445 ± 0.004°
• β: 77.255 ± 0.005°
• γ: 70.765 ± 0.004°
• Cell volume: 1632.7 ± 0.15 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No