Information card for entry 7219657

Structure parameters

• Common name: 1-(4-nitrophenyl)-3-phenylurea with TEACl
• Chemical name: 1-(4-nitrophenyl)-3-phenylurea with TEACl
• Formula: C21 H31 Cl N4 O3
• Calculated formula: C21 H31 Cl N4 O3
• SMILES: C(=O)(Nc1ccc(cc1)N(=O)=O)Nc1ccccc1.C(C)[N+](CC)(CC)CC.[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: 8.393 ± 0.002 Å
• b: 24.366 ± 0.006 Å
• c: 11.151 ± 0.003 Å
• α: 90°
• β: 106.57 ± 0.005°
• γ: 90°
• Cell volume: 2185.7 ± 1 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: 0.0869
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No