Information card for entry 7215469

Structure parameters

• Chemical name: 1,3-bis(4-nitrophenyl)urea with tetramethylammonium fluoride
• Formula: C30 H32 F N9 O10
• Calculated formula: C30 H32 F N9 O10
• 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: 35.929 ± 0.006 Å
• b: 7.0153 ± 0.0011 Å
• c: 12.624 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3181.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 2.067
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No