Information card for entry 7201268

Structure parameters

• Formula: C18 H34 N2 Na2 O8 S4
• Calculated formula: C18 H34 N2 Na2 O8 S4
• SMILES: C(=S)(N(CCN(C(=S)[S-])Cc1ccccc1)Cc1ccccc1)[S-].[Na]1([OH2])([OH2])([OH2])[OH2][Na]([OH2]1)([OH2])([OH2])[OH2]
• Title of publication: Comparative analysis of M‒O, M‒S and cation‒π(arene) interactions in the alkali metal (Na+, K+, Rb+, Cs+) bis-dithiocarbamate salts of N,N′-dibenzyl-1,2-ethylenediamine
• Authors of publication: Reyes-Martínez, Reyna; Höpfl, Herbert; Godoy-Alcántar, Carolina; Medrano, Felipe; Tlahuext, Hugo
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2417
• a: 6.774 ± 0.003 Å
• b: 8.264 ± 0.003 Å
• c: 12.751 ± 0.005 Å
• α: 103.055 ± 0.009°
• β: 91.66 ± 0.009°
• γ: 90.889 ± 0.01°
• Cell volume: 694.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No