Information card for entry 1507097

Structure parameters

• Formula: C88 H113 N7 O10 S3
• Calculated formula: C87.5 H108.5 N7 O9 S3
• SMILES: S=C(NC)Nc1cc2c(OCCC)c(c1)Cc1c(OCCC)c(Cc3cc(NC(=S)Nc4cc5c(OCCC)c(c4)Cc4cccc(c4OCCC)Cc4cc(NC(=S)NC)cc(c4OCCC)Cc4cccc(c4OCCC)C5)cc(Cc4cccc(C2)c4OCCC)c3OCCC)ccc1.N#CC.CO.O
• Title of publication: Hydrogen bonding patterns of calix[4]arenes with thiourea functionalities in solution and in the solid state.
• Authors of publication: Kim, Su Jeong; Jo, Moon-Gi; Lee, Jin Yong; Kim, Byeang Hyean
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1963 - 1966
• a: 19.464 ± 0.004 Å
• b: 24.295 ± 0.005 Å
• c: 17.955 ± 0.003 Å
• α: 90°
• β: 94.981 ± 0.004°
• γ: 90°
• Cell volume: 8458 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1539
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2497
• Weighted residual factors for all reflections included in the refinement: 0.2836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No