Information card for entry 7207795

Structure parameters

• Formula: C24 H28 N6 O5 S
• Calculated formula: C24 H28 N6 O5 S
• SMILES: S=C(N[N-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)Nc1cccc2c1cccc2.[NH+](CC)(CC)CC
• Title of publication: Amidothiourea as a potential receptor for organic bases by resonance assisted low barrier hydrogen bond formation: Structure and Hirshfeld surface analysis
• Authors of publication: Basu, Arghya; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 3306
• a: 12.6988 ± 0.0014 Å
• b: 15.425 ± 0.0018 Å
• c: 14.7893 ± 0.0018 Å
• α: 90°
• β: 118.108 ± 0.008°
• γ: 90°
• Cell volume: 2555.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2544
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No