Information card for entry 7223554

Structure parameters

• Formula: C64 H52 N8 O21 S8
• Calculated formula: C64 H52 N8 O21 S8
• SMILES: C1(=C(C(=O)O)SC(=C2SC(=C(C(=O)O)S2)C(=O)[O-])S1)C(=O)[O-].[nH]1c2=C(c3nc(=C(c4[nH]c(C(=c5nc(C(=c1cc2)c1cc[n+](cc1)C)cc5)c1cc[n+](cc1)C)cc4)c1cc[n+](cc1)C)cc3)c1cc[n+](cc1)C.O.O.O.C1(=C(C(=O)O)SC(=C2SC(=C(C(=O)O)S2)C(=O)[O-])S1)C(=O)[O-].O.O
• Title of publication: An ionic charge-transfer dyad prepared cost-effectively from a tetrathiafulvalene carboxylate anion and a TMPyP cation.
• Authors of publication: Xue, Li-Jun; Huo, Peng; Li, Yan-Hong; Hou, Jin-Le; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 2940 - 2948
• a: 23.6681 ± 0.0008 Å
• b: 22.0587 ± 0.0006 Å
• c: 13.2272 ± 0.0004 Å
• α: 90°
• β: 111.589 ± 0.003°
• γ: 90°
• Cell volume: 6421.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No