Information card for entry 7215468

Structure parameters

• Chemical name: 1,3-bis(4-nitrophenyl)urea with tetramethylammonium acetate
• Formula: C19 H25 N5 O7
• Calculated formula: C19 H25 N5 O7
• Title of publication: Systematic experimental charge density analysis of anion receptor complexes.
• Authors of publication: Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 10943 - 10958
• a: 7.797 ± 0.002 Å
• b: 11.214 ± 0.003 Å
• c: 12.211 ± 0.003 Å
• α: 91.753 ± 0.005°
• β: 104.56 ± 0.007°
• γ: 95.232 ± 0.013°
• Cell volume: 1027.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No