Information card for entry 2108907

Structure parameters

• Chemical name: 1-{2-[2-(methoxycarbonylmethylsulfonyl)ethoxy]ethyl}-3,5-dimethylisocyanurate
• Formula: C12 H19 N3 O8 S
• Calculated formula: C12 H19 N3 O8 S
• SMILES: S(=O)(=O)(CCOCCN1C(=O)N(C(=O)N(C1=O)C)C)CC(=O)OC
• Title of publication: On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative
• Authors of publication: Shteingolts, Sergey A.; Voronina, Julia K.; Saifina, Liliya F.; Shulaeva, Marina M.; Semenov, Vyacheslav E.; Fayzullin, Robert R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 871 - 891
• a: 11.2921 ± 0.0005 Å
• b: 17.8132 ± 0.0008 Å
• c: 8.3448 ± 0.0004 Å
• α: 90°
• β: 110.575 ± 0.002°
• γ: 90°
• Cell volume: 1571.47 ± 0.13 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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 significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.389
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No