Information card for entry 7033512

Structure parameters

• Formula: C69 H66 B Ni O P3 S2
• Calculated formula: C69 H66 B Ni O P3 S2
• SMILES: [Ni]123([S]=C(S1)c1ccccc1)[P](c1ccccc1)(CC[P]2(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Mechanisms and rates of proton transfer to coordinated carboxydithioates: studies on [Ni(S2CR){PhP(CH2CH2PPh2)2}](+) (R = Me, Et, Bu(n) or Ph).
• Authors of publication: Alwaaly, Ahmed; Clegg, William; Henderson, Richard A.; Probert, Michael R.; Waddell, Paul G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3307 - 3317
• a: 38.8301 ± 0.0016 Å
• b: 16.6153 ± 0.0005 Å
• c: 18.1236 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11692.9 ± 0.7 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0709
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No