Information card for entry 1550659

Structure parameters

• Formula: C137 H128 Cl3 N9 O2 Zn
• Calculated formula: C137 H128 Cl3 N9 O2 Zn
• SMILES: [Zn]123n4c5=C6c7[n]2c(=Cc2n1c(C(=c1[n]3c(C=c4cc5)cc1)c1c(c3ccc(cc3)c3nc4c(ccc5ccc(nc45)c4ccc(c5c6cccc5)cc4)cc3)cccc1)cc2)cc7.ClC(Cl)Cl.O(c1ccc(C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(cc2)C(C)(C)C)cc1)Cc1nnn(c1)CCCOc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Light Triggers Molecular Shuttling in Rotaxanes: Control over Proximity and Charge Recombination
• Authors of publication: Wolf, Maximilian; Ogawa, Ayumu; Bechtold, Mareike; Vonesch, Maxime; Wytko, Jennifer; Oohora, Koji; Campidelli, Stephane; Hayashi, Takashi; Guldi, Dirk M.; Weiss, Jean
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.2073 ± 0.0006 Å
• b: 16.4367 ± 0.0005 Å
• c: 24.593 ± 0.0008 Å
• α: 87.881 ± 0.002°
• β: 87.409 ± 0.002°
• γ: 77.762 ± 0.002°
• Cell volume: 6393.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2184
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No