Information card for entry 1520303

Structure parameters

• Formula: C13 H23 Cl N2 Ni
• Calculated formula: C13 H23 Cl N2 Ni
• SMILES: [Ni]1(Cl)([N](C)(C)CC[N]1(C)C)c1ccccc1C
• Title of publication: A modular, air-stable nickel precatalyst.
• Authors of publication: Shields, Jason D.; Gray, Erin E.; Doyle, Abigail G.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2166 - 2169
• a: 11.1164 ± 0.0006 Å
• b: 12.6843 ± 0.0007 Å
• c: 11.5897 ± 0.0007 Å
• α: 90°
• β: 118.363 ± 0.002°
• γ: 90°
• Cell volume: 1438.02 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No