Information card for entry 7045149

Structure parameters

• Formula: C12 H13 N3 Ni
• Calculated formula: C12 H13 N3 Ni
• SMILES: C12N(C=CN1CC(C#N)[Ni]1345=2[cH]2[cH]1[cH]3[cH]4[cH]52)C
• Title of publication: Displacement of η⁵-cyclopentadienyl ligands from half-sandwich C,C-(NHC-cyanoalkyl)-nickel(ii) metallacycles: further insight into the structure of the resulting Cp-free nickelacycles and a catalytic activity study.
• Authors of publication: Cardoso, Bernardo de P; Bernard-Schaaf, Jean-Marie; Shahane, Saurabh; Veiros, Luis F.; Chetcuti, Michael J.; Ritleng, Vincent
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1535 - 1547
• a: 8.4784 ± 0.0002 Å
• b: 17.3913 ± 0.0005 Å
• c: 8.5806 ± 0.0002 Å
• α: 90°
• β: 118.362 ± 0.001°
• γ: 90°
• Cell volume: 1113.34 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No