Information card for entry 7036591

Structure parameters

• Formula: C10 H22 Br2 N2 Ni S2
• Calculated formula: C10 H22 Br2 N2 Ni S2
• SMILES: [Ni]123([S](C[C@@H]4[N]2(C[C@@H]([N]3(C4)C)C[S]1C)C)C)(Br)Br
• Title of publication: Reaction of a polydentate cysteine-based ligand and its nickel(ii) complex with electrophilic and nucleophilic methyl-transfer reagents - from S-methylation to acetyl coenzyme A synthase reactivity.
• Authors of publication: Warner, D. S.; Limberg, C.; Oldenburg, F. J.; Braun, B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18378 - 18385
• a: 7.6096 ± 0.0004 Å
• b: 8.1378 ± 0.0005 Å
• c: 12.6006 ± 0.0007 Å
• α: 97.757 ± 0.002°
• β: 91.847 ± 0.002°
• γ: 101.157 ± 0.002°
• Cell volume: 757.18 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No