Information card for entry 2023281

Structure parameters

• Common name: <i>N</i>,<i>N</i>'-Dibenzylethylenediammonium dichloride
• Chemical name: Benzyl[2-(benzylazaniumyl)ethyl]azanium dichloride
• Formula: C16 H22 Cl2 N2
• Calculated formula: C16 H22 Cl2 N2
• SMILES: [Cl-].[Cl-].[NH2+](CC[NH2+]Cc1ccccc1)Cc1ccccc1
• Title of publication: N,N′-Dibenzylethylenediammonium dichloride
• Authors of publication: Marmande, Mary Helene; Baxter, Bailey N.; Zeller, Matthias; Forbes, David C.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1130 - 1134
• a: 7.1738 ± 0.0004 Å
• b: 7.2872 ± 0.0004 Å
• c: 32.0348 ± 0.0018 Å
• α: 90°
• β: 91.111 ± 0.002°
• γ: 90°
• Cell volume: 1674.37 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No