Information card for entry 4348681

Structure parameters

• Common name: Methylpyridinium Bis(bromothienylthiophenedithiolato)nickelate
• Chemical name: N-Methylpyridinium Bis((5-(5-bromothienyl)-2,3-thiophenedithiolato)nickelate(III)
• Formula: C22 H14 Br2 N Ni S8
• Calculated formula: C22 H14 Br2 N Ni S8
• SMILES: Brc1sc(c2sc3S[Ni]4(Sc3c2)Sc2c(S4)sc(c3sc(Br)cc3)c2)cc1.C[n+]1ccccc1
• 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: 16.996 ± 0.0014 Å
• b: 11.3007 ± 0.0009 Å
• c: 14.3233 ± 0.0012 Å
• α: 90°
• β: 95.217 ± 0.001°
• γ: 90°
• Cell volume: 2739.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 6
• 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: 0.1166
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No