Information card for entry 1501705

Structure parameters

• Formula: C50 H42 N4 O4
• Calculated formula: C50 H42 N4 O4
• SMILES: c1(cc(ccc1OC)C1=NC2(c3cc4ccc3CCc3c(c5nc(c(c6ccccc6)n25)c2ccccc2)cc(cc3)CC4)N=C1c1cc(c(cc1)OC)OC)OC
• Title of publication: Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers.
• Authors of publication: Mutoh, Katsuya; Abe, Jiro
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 18
• Pages of publication: 4650 - 4656
• a: 14.214 ± 0.004 Å
• b: 20.356 ± 0.005 Å
• c: 13.807 ± 0.004 Å
• α: 90°
• β: 106.48 ± 0.003°
• γ: 90°
• Cell volume: 3830.8 ± 1.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No