Information card for entry 7219653

Structure parameters

• Common name: 1,3-bis(4-nitrophenyl)thiourea
• Formula: C13 H10 N4 O4 S
• Calculated formula: C13 H10 N4 O4 S
• SMILES: c1(ccc(cc1)NC(=S)Nc1ccc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors
• Authors of publication: Kirby, Isabelle L.; Pitak, Mateusz B.; Wilson, Claire; Gale, Philip A.; Coles, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 2815
• a: 8.2109 ± 0.0005 Å
• b: 25.4709 ± 0.0018 Å
• c: 12.5244 ± 0.0009 Å
• α: 90°
• β: 96.054 ± 0.002°
• γ: 90°
• Cell volume: 2604.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No