Information card for entry 7011315

Structure parameters

• Formula: C16 H24 Ni S4
• Calculated formula: C16 H24 Ni S4
• SMILES: [Ni]123SCC(C)(C)[S]1Cc1c(C[S]3C(C)(C)CS2)cccc1
• Title of publication: Synthesis, characterisation and crystal structures of new nickel complexes in S4 coordination spheres; an unprecedented rearrangement during ligand synthesis
• Authors of publication: Johanna A. W. Verhagen; Dianne D. Ellis; Martin Lutz; Anthony L. Spek; Elisabeth Bouwman
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1275 - 1280
• a: 13.2008 ± 0.0002 Å
• b: 17.3926 ± 0.0002 Å
• c: 20.6855 ± 0.0002 Å
• α: 90°
• β: 129.505 ± 0.0007°
• γ: 90°
• Cell volume: 3664.44 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No