Information card for entry 7242132

Structure parameters

• Formula: C11 H15 N3 O4 S
• Calculated formula: C11 H15 N3 O4 S
• Title of publication: Non-covalent interactions involving remote substituents influence the topologies of supramolecular chains featuring hydroxyl-O‒H⋯O(hydroxyl) hydrogen bonding in crystals of (HOCH2CH2)2NC(S)N(H)(C6H4Y-4) for Y = H, Me, Cl and NO2
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1723 - 1743
• a: 10.8235 ± 0.0005 Å
• b: 11.2124 ± 0.0005 Å
• c: 12.3443 ± 0.0005 Å
• α: 90.05 ± 0.003°
• β: 108.737 ± 0.004°
• γ: 114.559 ± 0.004°
• Cell volume: 1274.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No