Information card for entry 7226267

Structure parameters

• Formula: C14 H48 N2 Na2 O10 S4
• Calculated formula: C14 H48 N2 Na2 O10 S4
• SMILES: C(=S)(N(C(C)C)C(C)C)[S-].[Na]1([OH2])([OH2])([OH2])([OH2])[OH2][Na]([OH2])([OH2])([OH2])([OH2])[OH2]1.C(=S)(N(C(C)C)C(C)C)[S-]
• Title of publication: Intramolecular H⋯S interactions in metal di-(isopropyl)dithiocarbamate complexes
• Authors of publication: Angeloski, Alexander; Hook, James M.; Bhadbhade, Mohan; Baker, Anthony T.; McDonagh, Andrew M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7070
• a: 5.9472 ± 0.0011 Å
• b: 7.7189 ± 0.0016 Å
• c: 17.425 ± 0.003 Å
• α: 92.183 ± 0.008°
• β: 95.095 ± 0.008°
• γ: 106.851 ± 0.008°
• Cell volume: 760.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 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: 0.0451
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No