Information card for entry 1552757

Structure parameters

• Chemical name: 1,4-Bis(2-nitrobenzyl)piperazine
• Formula: C18 H20 N4 O4
• Calculated formula: C18 H20 N4 O4
• SMILES: C1N(CCN(C1)Cc1c(cccc1)N(=O)=O)Cc1c(cccc1)N(=O)=O
• Title of publication: 1,4-Bis(2-nitrobenzyl)piperazine
• Authors of publication: Crundwell, Hugh I.; Grimmett, Rhiannon I.; Crundwell, Guy; Westcott, Barry L.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 11
• a: 6.0338 ± 0.0003 Å
• b: 12.9814 ± 0.0006 Å
• c: 11.489 ± 0.0005 Å
• α: 90°
• β: 91.185 ± 0.004°
• γ: 90°
• Cell volume: 899.71 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes