Information card for entry 4346649

Structure parameters

• Formula: C19 H33 F3 N4 Ni O3 S
• Calculated formula: C19 H33 F3 N4 Ni O3 S
• SMILES: [Ni]123([N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C)C#CC#C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Turning a New Leaf on Metal-TMC Chemistry: Ni(II)(TMC) Acetylides.
• Authors of publication: Tyler, Sarah F.; Natoli, Sean N.; Vlaisavljevich, Bess; Fanwick, Phillip E.; Ren, Tong
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 10058 - 10064
• a: 18.7849 ± 0.0008 Å
• b: 8.3978 ± 0.0004 Å
• c: 14.8663 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2345.19 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No