Information card for entry 7208737

Structure parameters

• Formula: C18 H22 N2 S2
• Calculated formula: C18 H22 N2 S2
• SMILES: S1Cc2cc(CSCCN(CC1)Cc1cccnc1)ccc2
• 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: 8.9908 ± 0.0002 Å
• b: 8.1469 ± 0.0002 Å
• c: 22.5487 ± 0.0006 Å
• α: 90°
• β: 90.993 ± 0.001°
• γ: 90°
• Cell volume: 1651.38 ± 0.07 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: 0.0648
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No