Information card for entry 7020426

Structure parameters

• Formula: C21 H18 N2 Ni S5 Se2
• Calculated formula: C21 H18 N2 Ni S5 Se2
• SMILES: C12=C([Se][Ni]3([Se]1)[S]=C1C(=[S]3)N(Cc3ccccc3)CCN1Cc1ccccc1)SC(=S)S2
• Title of publication: Electrochromic second-order NLO chromophores based on M(II) (M = Ni, Pd, Pt) complexes with diselenolato-dithione (donor-acceptor) ligands.
• Authors of publication: Espa, Davide; Pilia, Luca; Marchiò, Luciano; Pizzotti, Maddalena; Robertson, Neil; Tessore, Francesca; Mercuri, M. Laura; Serpe, Angela; Deplano, Paola
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 12106 - 12113
• a: 9.256 ± 0.001 Å
• b: 23.119 ± 0.002 Å
• c: 11.503 ± 0.001 Å
• α: 90°
• β: 98.741 ± 0.002°
• γ: 90°
• Cell volume: 2432.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No