Information card for entry 7119441

Structure parameters

• Chemical name: SPA/TPMA/DCB
• Formula: C39 H31 N O3 S
• Calculated formula: C39 H31 N O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(c2c3ccccc3cc3ccccc23)cc1.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Photoinduced electron transfer in porous organic salt crystals impregnated with fullerenes
• Authors of publication: Tetsuya; Hasegawa; Kei; Ohkubo; Ichiro; Hisaki; Mikiji; Miyata; Norimitsu; Tohnai; Shunichi; Fukuzumi
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7928
• a: 25.9455 ± 0.0003 Å
• b: 25.9455 ± 0.0003 Å
• c: 24.2457 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16321.5 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.75 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No