Information card for entry 7219654

Structure parameters

• Common name: 1-(4-nitropheny)-3-phenylurea TEACl
• Formula: C21 H31 Cl N4 O3
• Calculated formula: C21 H31 Cl N4 O3
• 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: 8.41 ± 0.006 Å
• b: 24.362 ± 0.018 Å
• c: 11.143 ± 0.008 Å
• α: 90°
• β: 106.286 ± 0.007°
• γ: 90°
• Cell volume: 2191 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.831
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No