Information card for entry 7108713

Structure parameters

• Formula: C52 H62 N4 O14 S4
• Calculated formula: C52 H62 N4 O14 S4
• SMILES: c1(cc(c2c3c1ccc1c(cc(c(c31)cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].c1[n+](ccc(c1)c1cc[n+](cc1)CCCC)CCCC.[n+]1(ccc(cc1)c1cc[n+](cc1)CCCC)CCCC.O.O
• Title of publication: A photoconductive charge-transfer crystal with mixed-stacking donor-acceptor heterojunctions within the lattice
• Authors of publication: Wei Yu; Xiao-Ye Wang; Jing Li; Zhi-Ting Li; Yu-Kun Yan; Wei Wang; Jian Pei
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 54
• a: 25.573 ± 0.004 Å
• b: 6.9899 ± 0.001 Å
• c: 28.737 ± 0.005 Å
• α: 90°
• β: 105.123 ± 0.007°
• γ: 90°
• Cell volume: 4958.9 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No