Information card for entry 7010831

Structure parameters

• Formula: C19 H17 Br2 N Ni S2
• Calculated formula: C19 H17 Br2 N Ni S2
• SMILES: Br[Ni]12(Br)[S](Cc3[n]2c(C[S]1c1ccccc1)ccc3)c1ccccc1
• Title of publication: Complexes of late transition metals containing the mixed donor ligands 2,6-(RSCH2)2C5H3N (R = Ph, Me): Crystal structures of [{Cu(2,6-(PhSCH2)2C5H3N)(µ-X)}2] (X = Cl, Br) and [Ni(2,6-(PhSCH2)2C5H3N)Br2]
• Authors of publication: Ball, Rachel J.; Genge, Anthony R. J.; Radford, Alison L.; Skelton, Brian W.; Tolhurst, Vicki-Anne; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 2807
• a: 8.294 ± 0.003 Å
• b: 17.025 ± 0.004 Å
• c: 7.52 ± 0.004 Å
• α: 95.86 ± 0.03°
• β: 109.48 ± 0.03°
• γ: 99.24 ± 0.02°
• Cell volume: 974.2 ± 0.7 ų
• Cell temperature: 150.1 K
• Ambient diffraction temperature: 150.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections: 1.538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.54
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No