Information card for entry 4505516

Structure parameters

• Formula: C12 H18 N2 O3 S2
• Calculated formula: C12 H18 N2 O3 S2
• SMILES: S1CC[NH2+]CCSCc2c(cccc2)C1.N(=O)(=O)[O-]
• 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: 14.7445 ± 0.0013 Å
• b: 7.5614 ± 0.0007 Å
• c: 13.7777 ± 0.0012 Å
• α: 90°
• β: 111.807 ± 0.002°
• γ: 90°
• Cell volume: 1426.1 ± 0.2 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: 0.0476
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No