Information card for entry 7220298

Structure parameters

• Formula: C13 H18 N2 Pd S7
• Calculated formula: C13 H18 N2 Pd S7
• SMILES: [Pd]12(SC3SC(=S)SC=3S1)[S]=C1C(=[S]2)N(C(C)C)CCN1C(C)C
• Title of publication: Structural changes in MIIdithione/dithiolato complexes (M = Ni, Pd, Pt) on varying the dithione functionalization
• Authors of publication: Espa, Davide; Pilia, Luca; Marchiò, Luciano; Attar, Salahuddin S.; Barsella, Alberto; Fort, Alain; Mercuri, Maria Laura; Serpe, Angela; Deplano, Paola
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 4161
• a: 9.687 ± 0.002 Å
• b: 17.32 ± 0.005 Å
• c: 12.544 ± 0.003 Å
• α: 90°
• β: 108.034 ± 0.007°
• γ: 90°
• Cell volume: 2001.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No