Information card for entry 2244005

Structure parameters

• Chemical name: Bis(piperazine-1,4-diium)-3,5-dinitro-2-oxidobenzoate–piperazine (1/1)
• Formula: C13 H21 N5 O8
• Calculated formula: C13 H21 N5 O8
• Title of publication: Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine
• Authors of publication: Subha, Veerappan; Seethalakshmi, Thangaraj; Balakrishnan, Thangavelu; Judith Percino, M.; Venkatesan, Perumal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 6.6211 ± 0.0016 Å
• b: 11.891 ± 0.003 Å
• c: 12.389 ± 0.003 Å
• α: 116.32 ± 0.005°
• β: 98.878 ± 0.005°
• γ: 98.39 ± 0.005°
• Cell volume: 838.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes