Information card for entry 2105962

Structure parameters

• Chemical name: 1,4-bis(4-amidinobenzyl)piperazine tetrahydrochloride
• Formula: C20 H38 Cl4 N6 O4
• Calculated formula: C20 H38 Cl4 N6 O4
• SMILES: c1(ccc(cc1)C(=[NH2+])N)C[NH+]1CC[NH+](Cc2ccc(cc2)C(=[NH2+])N)CC1.O.O.[Cl-].[Cl-].O.O.[Cl-].[Cl-]
• 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: 6.1121 ± 0.0002 Å
• b: 12.8231 ± 0.0003 Å
• c: 18.3831 ± 0.0004 Å
• α: 90°
• β: 99.274 ± 0.002°
• γ: 90°
• Cell volume: 1421.96 ± 0.07 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 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: 0.028
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No