Information card for entry 7029399

Structure parameters

• Formula: C28 H29 F3 N2 Ni O2
• Calculated formula: C28 H29 F3 N2 Ni O2
• SMILES: [Ni]1234(OC(=O)C(F)(F)F)([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Anion exchange in [Ni(η(5)-C5H4R)(Cl)(NHC)]. Counterion effect on the structure and catalytic activity.
• Authors of publication: Buchowicz, Włodzimierz; Banach, Lukasz; Conder, Joanna; Guńka, Piotr A; Kubicki, Dominik; Buchalski, Piotr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 15
• Pages of publication: 5847 - 5857
• a: 7.9276 ± 0.0003 Å
• b: 9.6611 ± 0.0005 Å
• c: 20.5983 ± 0.0008 Å
• α: 78.742 ± 0.004°
• β: 89.7 ± 0.003°
• γ: 69.643 ± 0.004°
• Cell volume: 1447.24 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No