Information card for entry 8106045

Structure parameters

• Chemical name: 25,27-(2,2'-[(2-thioxo-1,3-dithiole-4,5-diyl)disulfanediyl]diethanolate) -26,28-dihydroxycalix[4]arene dichloromethane solvate
• Formula: C36 H32 Cl2 O4 S5
• Calculated formula: C36 H32 Cl2 O4 S5
• Title of publication: The crystal structure of 25,27-(2,2′-[(2-thioxo-1,3-dithiole-4,5-diyl)disulfanediyl]diethanolate)-26,28-dihydroxycalix[4]arene — dichloromethane (1/1), C36H32Cl2O4S5
• Authors of publication: Liu, Lian-Wei; Zhong, Ji-Yan; Zhao, Bang-Tun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 67 - 68
• a: 15.4426 ± 0.0011 Å
• b: 17.4623 ± 0.0013 Å
• c: 25.9153 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6988.4 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No