Information card for entry 7227667

Structure parameters

• Formula: C58 H36 Cl8 O8 S4
• Calculated formula: C58 H36 Cl8 O8 S4
• SMILES: Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.S1C(=C(SC1=C1SC(=C(S1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
• Title of publication: Precise Elucidations on Stacking Manners of Hydrogen-Bonded Two-Dimensional Organic Frameworks Composed of X-Shaped π-Conjugated Systems
• Authors of publication: Hisaki, Ichiro; Affendy, Emilya N. Q.; Tohnai, Norimitsu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 10.021 ± 0.0003 Å
• b: 16.1986 ± 0.0005 Å
• c: 18.3286 ± 0.0005 Å
• α: 76.43 ± 0.003°
• β: 87.497 ± 0.002°
• γ: 74.082 ± 0.003°
• Cell volume: 2780.58 ± 0.15 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No