Information card for entry 1507096

Structure parameters

• Formula: C44 H56 N4 O4 S2
• Calculated formula: C44 H56 N4 O4 S2
• SMILES: S=C(NC)Nc1cc2c(OCCC)c(c1)Cc1c(OCCC)c(Cc3cc(NC(=S)NC)cc(c3OCCC)Cc3c(OCCC)c(C2)ccc3)ccc1
• 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: 25.021 ± 0.004 Å
• b: 9.4409 ± 0.0016 Å
• c: 17.902 ± 0.003 Å
• α: 90°
• β: 99.367 ± 0.003°
• γ: 90°
• Cell volume: 4172.4 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No