Information card for entry 7010121

Structure parameters

• Formula: C12 H14 N2 Ni S8
• Calculated formula: C12 H14 N2 Ni S8
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1N(C(=S)N(C=1S2)C(C)C)C(C)C
• Title of publication: Synthesis, structure and properties of new unsymmetrical nickel dithiolene complexes useful as near-infrared dyes
• Authors of publication: Bigoli, Francesco; Cassoux, Patrick; Deplano, Paola; Mercuri, Maria Laura; Pellinghelli, Maria Angela; Pintus, Gloria; Serpe, Angela; Trogu, Emanuele F.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 4639
• a: 16.723 ± 0.005 Å
• b: 17.039 ± 0.005 Å
• c: 7.124 ± 0.007 Å
• α: 90°
• β: 102.36 ± 0.02°
• γ: 90°
• Cell volume: 1983 ± 2 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: 0.0999
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No