Information card for entry 4303210

Structure parameters

• Formula: C44 H52 O9 S
• Calculated formula: C44 H52 O9 S
• SMILES: S1CCOCCOc2c3Cc4cccc5Cc6c(OCCOCC1)c(ccc6)Cc1cccc(Cc2ccc3)c1OCCOCCOCCOCCOc45
• Title of publication: Unsymmetrical Calixcrowns Incorporating Hard and Soft Loops as a New Scaffold for Multinuclear Endo/Exocyclic Complexation and Networking
• Authors of publication: Jai Young Lee; So Young Lee; Sunhong Park; Jongchul Kwon; Wonbo Sim; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8934 - 8939
• a: 11.9237 ± 0.0007 Å
• b: 11.0439 ± 0.0006 Å
• c: 29.8966 ± 0.0017 Å
• α: 90°
• β: 100.36 ± 0.001°
• γ: 90°
• Cell volume: 3872.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1902
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No