Information card for entry 7035362

Structure parameters

• Formula: C68 H62 B Ni O P3 S
• Calculated formula: C64 H64 B Ni P3 S
• SMILES: [Ni]12(SC3CCCCC3)[P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mechanism of proton transfer to coordinated thiolates: encapsulation of acid stabilizes precursor intermediate.
• Authors of publication: Alwaaly, Ahmed; Clegg, William; Harrington, Ross W.; Petrou, Athinoula L.; Henderson, Richard A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11977 - 11983
• a: 11.3585 ± 0.0004 Å
• b: 14.9357 ± 0.0005 Å
• c: 19.0458 ± 0.0008 Å
• α: 79.27 ± 0.003°
• β: 73.939 ± 0.003°
• γ: 68.72 ± 0.003°
• Cell volume: 2879.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No