Information card for entry 7033513

Structure parameters

• Formula: C70 H68 B Ni O P3 S2
• Calculated formula: C70 H68 B Ni O P3 S2
• SMILES: [Ni]123([P](c4ccccc4)(c4ccccc4)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)[S]=C(c1ccc(cc1)C)S3.[B-](c1ccccc1)(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: 13.85 ± 0.004 Å
• b: 14.817 ± 0.004 Å
• c: 15.464 ± 0.004 Å
• α: 98.073 ± 0.003°
• β: 106.188 ± 0.003°
• γ: 97.124 ± 0.003°
• Cell volume: 2972.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No