Information card for entry 7033106

Structure parameters

• Chemical name: NiLBr
• Formula: C16 H23 Br Ni O3 S2
• Calculated formula: C16 H23 Br Ni O3 S2
• SMILES: Br[Ni]12[S]3CCOCCOCCOCC[S]1Cc1c2c(ccc1)C3
• Title of publication: Nickel complexes of a binucleating ligand derived from an SCS pincer.
• Authors of publication: Peterson, Sonja M.; Helm, Monte L.; Appel, Aaron M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 747 - 752
• a: 8.5902 ± 0.0003 Å
• b: 16.4831 ± 0.0006 Å
• c: 25.1988 ± 0.0011 Å
• α: 90°
• β: 95.684 ± 0.002°
• γ: 90°
• Cell volume: 3550.4 ± 0.2 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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: 0.0426
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No