Information card for entry 7241241

Structure parameters

• Formula: C75 H77 N O8 S4
• Calculated formula: C75 H77 N O8 S4
• SMILES: S1c2c(c(Sc3c(c(Sc4c(c(Sc5c(c1cc(c5)C(C)(C)C)OCC(=O)c1ccccc1)cc(c4)C(C)(C)C)OCC(=O)c1ccccc1)cc(c3)C(C)(C)C)OCC(=O)c1ccccc1)cc(c2)C(C)(C)C)OCC(=O)c1ccccc1.C(#N)CC
• 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: 14.764 ± 0.003 Å
• b: 14.966 ± 0.003 Å
• c: 16.677 ± 0.004 Å
• α: 67.348 ± 0.007°
• β: 79.935 ± 0.007°
• γ: 78.053 ± 0.009°
• Cell volume: 3308.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1783
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No