Information card for entry 1561708

Structure parameters

• Common name: 4-(2,3-Dichlorophenyl)piperazin-1-ium picrate
• Chemical name: 4-(2,3-Dichlorophenyl)piperazin-1-ium 2,4,6-trinitrophenolate
• Formula: C16 H15 Cl2 N5 O7
• Calculated formula: C16 H15 Cl2 N5 O7
• SMILES: Clc1c(N2CC[NH2+]CC2)cccc1Cl.O=N(=O)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: 4-(2,3-Dichlorophenyl)piperazin-1-ium picrate
• Authors of publication: Sathya, Udhayasuriyan; Nirmal Ram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Ramu, Shyamaladevi; Jegan Jennifer, Samson; Ibrahim, Abdul Razak
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 4
• Pages of publication: x210379
• a: 7.9855 ± 0.0009 Å
• b: 13.5742 ± 0.0015 Å
• c: 17.6103 ± 0.0019 Å
• α: 90°
• β: 91.463 ± 0.004°
• γ: 90°
• Cell volume: 1908.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes