Information card for entry 4505518

Structure parameters

• Formula: C12 H17 N S2
• Calculated formula: C12 H17 N S2
• SMILES: S1Cc2ccc(cc2)CSCCNCC1
• Title of publication: Assembly of Silver(I) Complexes of Isomeric NS2-Macrocycles Displaying Cyclic Oligomer, Helix, and Zigzag Structures
• Authors of publication: Park, Sunhong; Lindoy, Leonard F.; Lee, Shim Sung
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1320
• a: 8.6849 ± 0.0006 Å
• b: 5.6723 ± 0.0004 Å
• c: 12.7991 ± 0.0009 Å
• α: 90°
• β: 105.937 ± 0.001°
• γ: 90°
• Cell volume: 606.29 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No