Information card for entry 7054402

Structure parameters

• Formula: C16 H26 N2 O5 S
• Calculated formula: C16 H26 N2 O5 S
• SMILES: S=C(NCC(OCC)OCC)Nc1cc(OC)c(OC)c(OC)c1
• Title of publication: Synthesis and Structural Characterization of 1-Arylimidazole-2-thiones and N,N'-Aryldiethoxyethylthioureas with Electronically Diverse Substituents: A Manifold of Hydrogen Bonding Networks.
• Authors of publication: Palmer, Joshua H.; Parkin, Gerard
• Journal of publication: New journal of chemistry = Nouveau journal de chimie
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 9
• Pages of publication: 4071 - 4082
• a: 10.344 ± 0.003 Å
• b: 12.952 ± 0.004 Å
• c: 13.814 ± 0.004 Å
• α: 95.357 ± 0.004°
• β: 95.836 ± 0.004°
• γ: 92.996 ± 0.004°
• Cell volume: 1829.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054270
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No