Information card for entry 7040770

Structure parameters

• Formula: C31 H54 N2 Pd S7
• Calculated formula: C31 H54 N2 Pd S7
• SMILES: [Pd]12(SC3=C(S1)N(CCN3CCCCCCCCCCCC)CCCCCCCCCCCC)SC1SC(=S)SC=1S2
• Title of publication: A nonlinear optical active polymer film based on Pd(ii) dithione/dithiolate second-order NLO chromophores.
• Authors of publication: Espa, D.; Pilia, L.; Marchiò, L; Artizzu, F.; Di Carlo, G.; Marinotto, D.; Serpe, A.; Tessore, F.; Deplano, P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17431 - 17438
• a: 15.75 ± 0.01 Å
• b: 16.11 ± 0.02 Å
• c: 14.9 ± 0.01 Å
• α: 90°
• β: 96.39 ± 0.01°
• γ: 90°
• Cell volume: 3757 ± 6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2472
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No