Information card for entry 2220519

Structure parameters

• Chemical name: 1,3-Bis[4-(dimethylamino)benzyl]-4,5,6,7-tetrahydro-1<i>H</i>-1,3-diazepan-2-ium chloride
• Formula: C23 H33 Cl N4
• Calculated formula: C23 H33 Cl N4
• SMILES: C1=[N+](CCCCN1Cc1ccc(cc1)N(C)C)Cc1ccc(cc1)N(C)C.[Cl-]
• Title of publication: 1,3-Bis[4-(dimethylamino)benzyl]-4,5,6,7-tetrahydro-1<i>H</i>-1,3-diazepan-2-ium chloride
• Authors of publication: Arslan, Hakan; VanDerveer, Don; Gök, Yetkin; Özdemir, İsmail; Çetinkaya, Bekir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o109 - o110
• a: 22.663 ± 0.005 Å
• b: 10.081 ± 0.002 Å
• c: 9.6368 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2201.7 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes