Information card for entry 7049524

Structure parameters

• Formula: C39 H30 N2 Ni O P2 S2
• Calculated formula: C39 H30 N2 Ni O P2 S2
• Title of publication: Phosphine-promoted ring-opening of benzisothiazolinate ligands at a nickel(ii) centre: a convenient synthesis of Ni(ii)-thiolate complexes.
• Authors of publication: Al-Jibori, Subhi A; Ali, Samer Hussein; Al-Janabi, Ahmed S; Wagner, Christoph; Hogarth, Graeme
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 17
• Pages of publication: 5520 - 5522
• a: 10.9912 ± 0.0004 Å
• b: 27.0617 ± 0.0012 Å
• c: 11.4178 ± 0.0004 Å
• α: 90°
• β: 98.521 ± 0.003°
• γ: 90°
• Cell volume: 3358.6 ± 0.2 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 7
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No