Information card for entry 2211710

Structure parameters

• Chemical name: N,N'-Bis(3,4-methylenedioxybenzyl)propane-1,3-diammonium dichloride
• Formula: C19 H24 Cl2 N2 O4
• Calculated formula: C19 H24 Cl2 N2 O4
• SMILES: C(c1cc2c(cc1)OCO2)[NH2+]CCC[NH2+]Cc1cc2c(cc1)OCO2.[Cl-].[Cl-]
• Title of publication: <i>N</i>,<i>N</i>'-Bis(3,4-methylenedioxybenzyl)propane-1,3-diammonium dichloride
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Ding, Tie-Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o313 - o314
• a: 38.366 ± 0.014 Å
• b: 4.837 ± 0.0018 Å
• c: 5.298 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 983.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes