Information card for entry 2238260

Structure parameters

• Chemical name: 4-Nitrophenol‒piperazine (2/1)
• Formula: C16 H20 N4 O6
• Calculated formula: C16 H20 N4 O6
• SMILES: c1(ccc(cc1)N(=O)=O)O.C1CNCCN1.c1(ccc(cc1)N(=O)=O)O
• Title of publication: 4-Nitrophenol‒piperazine (2/1)
• Authors of publication: Nagapandiselvi, Perumal; Muralidharan, Srinivasan; Srinivasan, Thothadri; Goplalakrishnan, Rengaswamy; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1044
• a: 6.1879 ± 0.0002 Å
• b: 19.9274 ± 0.0007 Å
• c: 6.9846 ± 0.0002 Å
• α: 90°
• β: 91.199 ± 0.001°
• γ: 90°
• Cell volume: 861.07 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes