Information card for entry 4516709

Structure parameters

• Formula: C15 H16 I N3 Ni O
• Calculated formula: C15 H16 I N3 Ni O
• SMILES: [Ni]1234(I)(c5c(CO)[n+](nn5c5ccccc5)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Synthesis of Triazolylidene Nickel Complexes and Their Catalytic Application in Selective Aldehyde Hydrosilylation
• Authors of publication: Wei, Yingfei; Liu, Shi-Xia; Mueller-Bunz, Helge; Albrecht, Martin
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8192
• a: 13.4405 ± 0.0003 Å
• b: 10.5724 ± 0.0003 Å
• c: 11.268 ± 0.0003 Å
• α: 90°
• β: 93.709 ± 0.002°
• γ: 90°
• Cell volume: 1597.81 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No