Information card for entry 7038765

Structure parameters

• Formula: C18 H16 F6 N3 Ni P S
• Calculated formula: C18 H16 F6 N3 Ni P S
• SMILES: [Ni]12345([n]6c7ccccc7sc6N6C=1N(C=C6)CC=C)[cH]1[cH]5[cH]4[cH]3[cH]21.[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: 7.3234 ± 0.0013 Å
• b: 18.776 ± 0.003 Å
• c: 13.938 ± 0.002 Å
• α: 90°
• β: 90.253 ± 0.004°
• γ: 90°
• Cell volume: 1916.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No