Information card for entry 7241330

Structure parameters

• Formula: C50 H54 O11 S3
• Calculated formula: C50 H54 O11 S3
• SMILES: S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O(c1c2cccc1Cc1c(O)c(ccc1)Cc1cccc(Cc3c(O)c(C2)ccc3)c1OCc1ccc(cc1)C(=O)O)Cc1ccc(C(=O)O)cc1
• Title of publication: Nuclearity control in calix[4]arene based zinc (II) coordination complexes
• Authors of publication: KNIAZEVA, Mariia; Ovsyannikov, Alexander; Islamov, Daut; Samigullina, Aida I.; Gubaidullin, Aidar Timergalievich; Dorovatovskii, Pavel; Solovieva, Svetlana; Igor, Antipin S.; Ferlay, Sylvie
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 16.713 ± 0.003 Å
• b: 17.962 ± 0.004 Å
• c: 16.109 ± 0.003 Å
• α: 90°
• β: 108.93 ± 0.03°
• γ: 90°
• Cell volume: 4574.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.79313 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No