Information card for entry 7242133

Structure parameters

• Formula: C12 H18 N2 O2 S
• Calculated formula: C12 H18 N2 O2 S
• SMILES: S=C(Nc1ccc(C)cc1)N(CCO)CCO
• 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: 7.0472 ± 0.0002 Å
• b: 10.7489 ± 0.0002 Å
• c: 16.9533 ± 0.0004 Å
• α: 90°
• β: 99.109 ± 0.002°
• γ: 90°
• Cell volume: 1268.01 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No