Information card for entry 7011314

Structure parameters

• Formula: C22 H30 Ni S4
• Calculated formula: C22 H30 Ni S4
• SMILES: CC1(C)[S](Cc2ccccc2)[Ni]2(SC1)SCC(C)(C)[S]2Cc1ccccc1
• 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: 7.1006 ± 0.0002 Å
• b: 8.3936 ± 0.0002 Å
• c: 10.4298 ± 0.0004 Å
• α: 108.642 ± 0.0016°
• β: 105.664 ± 0.0017°
• γ: 89.9694 ± 0.0019°
• Cell volume: 564.61 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No