Information card for entry 1514122

Structure parameters

• Formula: C48 H38 N6 O5
• Calculated formula: C48 H38 N6 O5
• SMILES: O=N(=O)c1ccc(c2nc3n(c2c2ccc(N(=O)=O)cc2)C2(N=C(C(=N2)c2ccccc2)c2ccccc2)c2c4ccc(c2)CCc2cc3c(CC4)cc2)cc1.OCC
• Title of publication: Electrochemistry of photochromic [2.2]paracyclophane-bridged imidazole dimers: rational understanding of the electronic structures.
• Authors of publication: Nakano, Emi; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 12
• Pages of publication: 2288 - 2297
• a: 18.444 ± 0.005 Å
• b: 15.948 ± 0.004 Å
• c: 25.573 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7522 ± 3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1114
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No