Information card for entry 4348682

Structure parameters

• Common name: Methylpyridinium Bis(phenylthiophenedithiolato)nickelate
• Chemical name: N-Methylpyridinium Bis(5-phenyl-2,3-thiophenedithiolato)nickelate(III)
• Formula: C29 H27 N2 Ni O S6
• Calculated formula: C29 H27 N2 Ni O S6
• SMILES: [Ni]12(Sc3sc(c4ccccc4)cc3S1)Sc1sc(c3ccccc3)cc1S2.[n+]1(ccccc1)C.N(C=O)(C)C
• Title of publication: Thiophene-Fused Nickel Dithiolenes: A Synthetic Scaffold for Highly Delocalized π-Electron Systems.
• Authors of publication: Amb, Chad M.; Heth, Christopher L.; Evenson, Sean J.; Pokhodnya, Konstantin I.; Rasmussen, Seth C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 10978 - 10989
• a: 17.799 ± 0.003 Å
• b: 10.7709 ± 0.0015 Å
• c: 16.151 ± 0.002 Å
• α: 90°
• β: 105.043 ± 0.003°
• γ: 90°
• Cell volume: 2990.2 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No