Information card for entry 4123550

Structure parameters

• Common name: IK_N237 = u14_18
• Formula: C40 H34 Cl Fe Ni P2
• Calculated formula: C40 H34 Cl Fe Ni P2
• SMILES: [Ni]1(Cl)[P]([c]23[cH]4[Fe]56789%102([c]2([P]1(c1ccccc1)c1ccccc1)[cH]5[cH]6[cH]7[cH]82)[cH]4[cH]9[cH]3%10)(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Fundamental Studies and Development of Nickel-Catalyzed Trifluoromethylthiolation of Aryl Chlorides: Active Catalytic Species and Key Roles of Ligand and Traceless MeCN Additive Revealed.
• Authors of publication: Yin, Guoyin; Kalvet, Indrek; Englert, Ulli; Schoenebeck, Franziska
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 12
• Pages of publication: 4164 - 4172
• a: 9.5468 ± 0.001 Å
• b: 10.9875 ± 0.0012 Å
• c: 17.402 ± 0.002 Å
• α: 96.424 ± 0.002°
• β: 104.691 ± 0.002°
• γ: 104.454 ± 0.002°
• Cell volume: 1679.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No