Information card for entry 4333169

Structure parameters

• Formula: C32 H18 N8 Ni O2 S4
• Calculated formula: C32 H18 N8 Ni O2 S4
• SMILES: c1ccc[n+]2cc3ccccn3c(=O)c12.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.c1ccc[n+]2cc3ccccn3c(=O)c12
• Title of publication: A New Approach to Functionalize an Organic Compound through the Influence of Metal Bis(dithiolene) Complexes Leading to Ion-Pair Compounds Exhibiting Strong Emission at Room Temperature in the Visible Region
• Authors of publication: Madhu, Vedichi; Das, Samar K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10037 - 10039
• a: 24.98 ± 0.004 Å
• b: 6.4802 ± 0.001 Å
• c: 21.104 ± 0.003 Å
• α: 90°
• β: 118.107 ± 0.002°
• γ: 90°
• Cell volume: 3013.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No