Information card for entry 4311441

Structure parameters

• Formula: C13 H18 N2 Ni S7
• Calculated formula: C13 H18 N2 Ni S7
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1=C(S2)N(CCN1C(C)C)C(C)C
• Title of publication: Electronic Factors Affecting Second-Order NLO Properties: Case Study of Four Different Push-Pull Bis-Dithiolene Nickel Complexes
• Authors of publication: Simona Curreli; Paola Deplano; Christophe Faulmann; Andrea Ienco; Carlo Mealli; Maria Laura Mercuri; Luca Pilia; Gloria Pintus; Angela Serpe; Emanuele F. Trogu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5069 - 5079
• a: 10.3775 ± 0.001 Å
• b: 16.1913 ± 0.0012 Å
• c: 12.2664 ± 0.0013 Å
• α: 90°
• β: 109.893 ± 0.011°
• γ: 90°
• Cell volume: 1938.1 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0662
• 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