Information card for entry 7211214

Structure parameters

• Chemical name: 1,3-bis(3-nitrophenyl)urea with tetramethylammonium chloride
• Formula: C17 H22 Cl N5 O5
• Calculated formula: C17 H22 Cl N5 O5
• SMILES: c1ccc(cc1N(=O)=O)NC(=O)Nc1cccc(c1)N(=O)=O.C[N+](C)(C)C.[Cl-]
• 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: 6.812 ± 0.003 Å
• b: 14.403 ± 0.005 Å
• c: 19.79 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1941.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No