Information card for entry 1545012

Structure parameters

• Formula: C18 H25 N O4
• Calculated formula: C18 H25 N O4
• SMILES: O=C1C(O)=C([O-])C1=O.[NH+](c1ccccc1)(CCCC)CCCC
• Title of publication: <i>N</i>,<i>N</i>-Dibutylanilinium hydrogen squarate
• Authors of publication: Janzen, Daron E.; Majerle, Rita S.; Novosad, Katie L.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x162065
• a: 10.3476 ± 0.0016 Å
• b: 10.7877 ± 0.0017 Å
• c: 16.922 ± 0.003 Å
• α: 90°
• β: 106.214 ± 0.008°
• γ: 90°
• Cell volume: 1813.8 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0654
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes