Information card for entry 7038766

Structure parameters

• Formula: C22 H18 F6 N3 Ni P S
• Calculated formula: C22 H18 F6 N3 Ni P S
• SMILES: [Ni]12345([n]6c7ccccc7sc6N6C=1N(C=C6)Cc1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.8112 ± 0.0012 Å
• b: 13.5233 ± 0.0015 Å
• c: 30.106 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4401.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No