Information card for entry 1519650

Structure parameters

• Formula: C52 H45 N3 O6
• Calculated formula: C52 H45 N3 O6
• SMILES: N(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(cc1)C#Cc1c(OC)c(OC)c(c(OC)c1OC)C#Cc1cc(c(cc1C)c1cnc(cc1)c1ncccc1)C
• Title of publication: Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer.
• Authors of publication: Heinz, Luisa G.; Yushchenko, Oleksandr; Neuburger, Markus; Vauthey, Eric; Wenger, Oliver S.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 22
• Pages of publication: 5676
• a: 11.8085 ± 0.0009 Å
• b: 15.4553 ± 0.0012 Å
• c: 25.507 ± 0.002 Å
• α: 73.327 ± 0.003°
• β: 88.656 ± 0.003°
• γ: 71.56 ± 0.003°
• Cell volume: 4218.8 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No