Information card for entry 7208738

Structure parameters

• Formula: C18 H23 N2 O0 S2
• Calculated formula: C18 H23 N2 S2
• Title of publication: Macrocycles incorporating isomeric arms: synthesis and crystal structures of ligands and their mono-, di- and polynuclear supramolecular complexes
• Authors of publication: Park, Sunhong; Lee, Seul-Gi; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sun
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6515
• a: 8.6109 ± 0.001 Å
• b: 8.8251 ± 0.001 Å
• c: 22.832 ± 0.003 Å
• α: 90°
• β: 91.635 ± 0.002°
• γ: 90°
• Cell volume: 1734.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1434
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2616
• Weighted residual factors for all reflections included in the refinement: 0.3191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No