Information card for entry 7241242

Structure parameters

• Formula: C72 H72 O8 S4
• Calculated formula: C72 H72 O8 S4
• SMILES: c12cc(cc(c1OCC(=O)c1ccccc1)Sc1cc(cc(c1OCC(=O)c1ccccc1)Sc1cc(cc(c1OCC(=O)c1ccccc1)Sc1cc(cc(c1OCC(=O)c1ccccc1)S2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Smart control of calixarene polymorphic states
• Authors of publication: Gabdulkhaev, Mukhammet Nafisovich; Ziganshin, Marat; Buzyurov, Aleksey V.; Schick, Christoph; Solovieva, Svetlana; Popova, Elena; Gubaidullin, Aidar Timergalievich; Gorbatchuk, Valery
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 10.5051 ± 0.0014 Å
• b: 13.538 ± 0.002 Å
• c: 22.658 ± 0.003 Å
• α: 77.015 ± 0.007°
• β: 88.249 ± 0.008°
• γ: 88.725 ± 0.009°
• Cell volume: 3138.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2843
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No