Information card for entry 2012584

Structure parameters

• Chemical name: Piperazine-1,4-diium‒2,4-dinitrophenolate‒water (1/2/2)
• Formula: C16 H22 N6 O12
• Calculated formula: C16 H22 N6 O12
• SMILES: C1[NH2+]CC[NH2+]C1.c1([O-])ccc(cc1N(=O)=O)N(=O)=O.O.c1([O-])ccc(cc1N(=O)=O)N(=O)=O.O
• Title of publication: Piperazine-1,4-diium‒2,4-dinitrophenolate‒water (1/2/2)
• Authors of publication: Usman, Anwar; Chantrapromma, Suchada; Fun, Hoong-Kun; Poh, Bo-Long; Karalai, Chatchanok
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o136 - o138
• a: 12.114 ± 0.0006 Å
• b: 12.9702 ± 0.0006 Å
• c: 6.5813 ± 0.0003 Å
• α: 90°
• β: 99.646 ± 0.001°
• γ: 90°
• Cell volume: 1019.44 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes