Information card for entry 1501744

Structure parameters

• Formula: C56 H38 N4
• Calculated formula: C56 H41 N4
• SMILES: N1=C(C(=NC21n1c(nc(c3c4c5c(ccc6c5c(cc4)ccc6)cc3)c1c1ccccc1)C1=C[C@H]3C=C[C@@H]1CC[C@H]1C2=C[C@H](C=C1)CC3)c1ccccc1)c1ccccc1.N1=C(C(=NC21n1c(nc(c3c4c5c(ccc6c5c(cc4)ccc6)cc3)c1c1ccccc1)C1=C[C@@H]3C=C[C@H]1CC[C@@H]1C2=C[C@@H](C=C1)CC3)c1ccccc1)c1ccccc1
• Title of publication: Photochromic properties of [2.2]paracyclophane-bridged imidazole dimer with increased photosensitivity by introducing pyrenyl moiety.
• Authors of publication: Yamashita, Hiroaki; Abe, Jiro
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 46
• Pages of publication: 13332 - 13337
• a: 12.15 ± 0.003 Å
• b: 13.307 ± 0.003 Å
• c: 14.206 ± 0.003 Å
• α: 64.599 ± 0.002°
• β: 71.92 ± 0.003°
• γ: 74.904 ± 0.003°
• Cell volume: 1950.5 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No