Information card for entry 2001545

Structure parameters

• Chemical name: (3,5-dinitrobenzoic acid)(benzo-15-crown-5)monohydrate
• Formula: C21 H26 N2 O12
• Calculated formula: C21 H26 N2 O12
• Title of publication: Structure of the benzo-15-crown-5‒3,5-dinitrobenzoic acid‒water (1/1/1) complex
• Authors of publication: Schouten, A.; Kanters, J. A.; Poonia, N. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1376 - 1378
• a: 7.0711 ± 0.0004 Å
• b: 15.09 ± 0.001 Å
• c: 11.1925 ± 0.0006 Å
• α: 90°
• β: 106.916 ± 0.004°
• γ: 90°
• Cell volume: 1142.6 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0297
• Goodness-of-fit parameter for significantly intense reflections: 1.49
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No