Information card for entry 4113281

Structure parameters

• Common name: Tetra-n-butylammonium 1,3-bis-(4-nitro-phenyl)-urea hydrogen-carbonate bi-hydrate
• Formula: C30 H51 N5 O10
• Calculated formula: C30 H51 N5 O10
• SMILES: C(=O)(Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)([O-])O.O.O
• Title of publication: Nature of Urea-Fluoride Interaction: Incipient and Definitive Proton Transfer
• Authors of publication: Massimo Boiocchi; Laura Del Boca; David Esteban Gómez; Luigi Fabbrizzi; Maurizio Licchelli; Enrico Monzani
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16507 - 16514
• a: 9.659 ± 0.003 Å
• b: 18.2763 ± 0.0014 Å
• c: 19.802 ± 0.003 Å
• α: 90°
• β: 91.517 ± 0.01°
• γ: 90°
• Cell volume: 3494.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1995
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No