Information card for entry 2021630

Structure parameters

• Chemical name: Trisodium bis(carboxymethoxy)bis(carboxylatomethoxy)calix[4]arene tris(carboxymethoxy)(carboxylatomethoxy)calix[4]arene‒2-(thiophen-2-yl)-1,3-benzothiazole‒dimethyl sulfoxide‒water (1/1/2/2)
• Formula: C87 H84 N Na3 O28 S4
• Calculated formula: C87 H84 N Na3 O28 S4
• SMILES: [Na]12345[O]6CC(=[O][Na]789([O]%10=C(C[O]%11[Na]%12%13%14%15%10[O](CC(=[O]8%15)O)c8c%10Cc%15c([O]%13CC(=O)[O]7%14)c(Cc7c([O]%12CC(=O)[O-])c(Cc%12c%11c(Cc8ccc%10)ccc%12)ccc7)ccc%15)O)[O]3C(=O)C[O]2c2c3Cc7c6c(Cc6c([O]4CC([O]59)=O)c(Cc4c([O]1CC(=O)O)c(Cc2ccc3)ccc4)ccc6)ccc7)O.O.O.S(C)(C)=O.CS(C)=O.s1cccc1c1sc2ccccc2n1
• Title of publication: Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube
• Authors of publication: Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 15.4853 ± 0.0005 Å
• b: 32.7646 ± 0.0009 Å
• c: 16.8635 ± 0.0004 Å
• α: 90°
• β: 101.633 ± 0.002°
• γ: 90°
• Cell volume: 8380.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2791
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.256
• Weighted residual factors for all reflections included in the refinement: 0.3596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes