Information card for entry 7211210

Structure parameters

• Common name: 1,3(3-nitro)phenylurea with tma oac
• Formula: C19 H25 N5 O7
• Calculated formula: C19 H25 N5 O7
• Title of publication: Systematic structural analysis of a series of anion receptor complexes
• Authors of publication: Kirby, Isabelle L.; Pitak, Mateusz B.; Wenzel, Marco; Wilson, Claire; Sparkes, Hazel A.; Coles, Simon J.; Gale, Philip A.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 9003
• a: 12.5269 ± 0.0003 Å
• b: 6.6896 ± 0.0002 Å
• c: 25.244 ± 0.0009 Å
• α: 90°
• β: 93.856 ± 0.002°
• γ: 90°
• Cell volume: 2110.66 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1257
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No