Information card for entry 7207793

Structure parameters

• Formula: C22 H21 N7 O6 S
• Calculated formula: C22 H21 N7 O6 S
• SMILES: S=C(N[N-]C(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)Nc1c2ccccc2ccc1.[nH]1c[nH+]cc1.OC
• 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: 9.1908 ± 0.0005 Å
• b: 11.6347 ± 0.0006 Å
• c: 12.4736 ± 0.0007 Å
• α: 100.591 ± 0.004°
• β: 111.361 ± 0.003°
• γ: 101.38 ± 0.004°
• Cell volume: 1169.06 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.167
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No