Information card for entry 7211213

Structure parameters

• Chemical name: 1,3-bis(4-nitrophenyl)urea with tetramethylammonium acetate
• Formula: C19 H25 N5 O7
• Calculated formula: C19 H25 N5 O7
• SMILES: c1(ccc(cc1)NC(=O)Nc1ccc(cc1)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: 7.771 ± 0.003 Å
• b: 11.172 ± 0.004 Å
• c: 12.177 ± 0.005 Å
• α: 91.74 ± 0.03°
• β: 104.56 ± 0.03°
• γ: 95.27 ± 0.03°
• Cell volume: 1017.3 ± 0.7 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: 0.0978
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No