Information card for entry 2239598

Structure parameters

• Common name: 1(2-Furoyl)piperazinium 3,5-dinitrobenzoate
• Chemical name: 4-(Furan-2-carbonyl)piperazin-1-ium 3,5-dinitrobenzoate
• Formula: C16 H16 N4 O8
• Calculated formula: C16 H16 N4 O8
• Title of publication: 4-(Furan-2-carbonyl)piperazin-1-ium 3,5-dinitrobenzoate
• Authors of publication: Kavitha, Channappa N.; Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H.S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o700 - o701
• a: 9.606 ± 0.0002 Å
• b: 10.4572 ± 0.0002 Å
• c: 33.8766 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3402.97 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes