Information card for entry 7211211

Structure parameters

• Chemical name: 1,3-bis(3,5-dinitrophenyl)urea with tetramethylacetate
• Formula: C19 H23 N7 O11
• Calculated formula: C19 H23 N7 O11
• SMILES: c1c(cc(cc1N(=O)=O)NC(=O)Nc1cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.C[N+](C)(C)C.C(=O)(C)[O-]
• 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: 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: 0.0471
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No