Information card for entry 7038767

Structure parameters

• Formula: C16 H14 F6 N3 Ni P S
• Calculated formula: C16 H14 F6 N3 Ni P S
• Title of publication: Cyclopentadienyl nickel(ii) N,C-chelating benzothiazolyl NHC complexes: synthesis, characterization and application in catalytic C-C bond formation reactions.
• Authors of publication: Teo, Wei Jie; Wang, Zhe; Xue, Fei; Andy Hor, T. S.; Zhao, Jin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7312 - 7319
• a: 14.8278 ± 0.0007 Å
• b: 6.9438 ± 0.0004 Å
• c: 17.7673 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1829.34 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No