Information card for entry 4309991

Structure parameters

• Formula: C18 H30 N2 S3
• Calculated formula: C18 H30 N2 S3
• SMILES: S1CCCN(c2ccc(N(CCCSCCSCC1)C)cc2)C
• Title of publication: Wurster's Thiacrown Ethers: Synthesis, Properties, and Pt(II)-Coordination Chemistry
• Authors of publication: John W. Sibert; Philip B. Forshee; Vincent Lynch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8602 - 8609
• a: 8.385 ± 0.0003 Å
• b: 11.851 ± 0.0004 Å
• c: 19.925 ± 0.0007 Å
• α: 90.188 ± 0.002°
• β: 101.374 ± 0.0017°
• γ: 90.847 ± 0.002°
• Cell volume: 1940.82 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.378
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No