Information card for entry 2105961

Structure parameters

• Chemical name: 1,4-bis(4-cyanobenzyl)piperazine
• Formula: C20 H20 N4
• Calculated formula: C20 H20 N4
• SMILES: c1(ccc(cc1)C#N)CN1CCN(Cc2ccc(cc2)C#N)CC1
• Title of publication: Structural aspects of intermolecular interactions in the solid state of 1,4-dibenzylpiperazines bearing nitrile or amidine groups
• Authors of publication: Rezler, Mateusz; Żołek, Teresa; Wolska, Irena; Maciejewska, Dorota
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 820 - 827
• a: 6.6267 ± 0.0004 Å
• b: 8.354 ± 0.0005 Å
• c: 8.6889 ± 0.0005 Å
• α: 83.876 ± 0.005°
• β: 72.881 ± 0.005°
• γ: 70.676 ± 0.005°
• Cell volume: 433.78 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes