Information card for entry 7219658

Structure parameters

• Common name: 1-(4-nitrophenyl)-3-phenylthiourea TMA CL
• Chemical name: 1-(4-nitrophenyl)-3-phenylthiourea TMA CL
• Formula: C30 H34 Cl N7 O4 S2
• Calculated formula: C30 H34 Cl N7 O4 S2
• SMILES: c1(ccc(cc1)NC(=S)Nc1ccccc1)N(=O)=O.c1(ccc(cc1)NC(=S)Nc1ccccc1)N(=O)=O.C[N+](C)(C)C.[Cl-]
• 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: 9.1587 ± 0.0014 Å
• b: 10.2436 ± 0.0016 Å
• c: 17.871 ± 0.003 Å
• α: 87.983 ± 0.006°
• β: 79.043 ± 0.005°
• γ: 72.22 ± 0.006°
• Cell volume: 1567 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No