Information card for entry 7215471

Structure parameters

• Chemical name: 1,3-bis(3,5-dinitrophenyl)urea with tetramethylacetate
• Formula: C19 H23 N7 O11
• Calculated formula: C19 H23 N7 O11
• 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: 9.602 ± 0.003 Å
• b: 10.807 ± 0.003 Å
• c: 12.433 ± 0.004 Å
• α: 109.859 ± 0.005°
• β: 96.598 ± 0.003°
• γ: 103.537 ± 0.0005°
• Cell volume: 1152.7 ± 0.6 ų
• Cell temperature: 100 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: 0.054
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.62
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No