Information card for entry 4129429

Structure parameters

• Formula: C85 H66 Cl2 N12
• Calculated formula: C85 H66 Cl2 N12
• SMILES: CC#N.c12c3cc4c(c1)CCc1c(c5nc(c(c6ccccc6)n5C54N=C(C(=N5)c4ccccc4)c4ccccc4)c4ccccc4)cc(c(c4nc(c(c5ccccc5)n4C42N=C(c2ccccc2)C(=N4)c2ccccc2)c2ccccc2)c1)CC3.C(#N)C.C(Cl)Cl.C(#N)C.C(#N)C
• Title of publication: Stepwise Two-Photon-Gated Photochemical Reaction in Photochromic [2.2]Paracyclophane-Bridged Bis(imidazole dimer).
• Authors of publication: Mutoh, Katsuya; Nakagawa, Yuki; Sakamoto, Akira; Kobayashi, Yoichi; Abe, Jiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 5674 - 5677
• a: 13.822 ± 0.012 Å
• b: 21.057 ± 0.019 Å
• c: 23.74 ± 0.02 Å
• α: 90°
• β: 95.313 ± 0.012°
• γ: 90°
• Cell volume: 6880 ± 10 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: 0.1518
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.3064
• Weighted residual factors for all reflections included in the refinement: 0.3369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No