Information card for entry 2212939

Structure parameters

• Chemical name: N,N'-Bis(2-pyridylmethyl)ethane-1,2-diammonium dichloride hexadeuterodimethyl sulfoxide disolvate
• Formula: C18 H20 Cl2 D12 N4 O2 S2
• Calculated formula: C18 H20 Cl2 D12 N4 O2 S2
• SMILES: c1(ccccn1)C[NH2+]CC[NH2+]Cc1ccccn1.C(S(C([2H])([2H])[2H])=O)([2H])([2H])[2H].[Cl-].C(S(C([2H])([2H])[2H])=O)([2H])([2H])[2H].[Cl-]
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ethane-1,2-diammonium dichloride hexadeuterodimethyl sulfoxide disolvate
• Authors of publication: Matiková-Maľarová, Miroslava; Marek Šebela; Trávníček, Zdeněk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1753 - o1755
• a: 24.8142 ± 0.0006 Å
• b: 10.1662 ± 0.0002 Å
• c: 9.4483 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2383.49 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes