Information card for entry 7702433

Structure parameters

• Formula: C31 H41.5 Cl2 N4 Ni2 O8.75 S2
• Calculated formula: C31 H41.5 Cl2 N4 Ni2 O8.75 S2
• Title of publication: Conversion of some substituted phenols to the corresponding masked thiophenols, synthesis of a dinickel(II) dithiolate macrocyclic complex and isolation of some metal- and ligand-based oxidation products
• Authors of publication: Brooker, Sally; Caygill, Graham B.; Croucher, Paul D.; Davidson, Tony C.; Clive, Derrick L. J.; Magnuson, Stephen R.; Cramer, Stephen P.; Ralston, Corie Y.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3113
• a: 20.517 ± 0.002 Å
• b: 27.241 ± 0.003 Å
• c: 15.7733 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8815.8 ± 1.6 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1927
• Residual factor for significantly intense reflections: 0.1374
• Weighted residual factors for significantly intense reflections: 0.3812
• Weighted residual factors for all reflections included in the refinement: 0.4096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No