Information card for entry 4079201

Structure parameters

• Formula: C43 H52 N2 Ni
• Calculated formula: C43 H52 N2 Ni
• SMILES: [Ni]12(=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)([CH2]=[CH]1c1ccccc1)[CH2]=[CH]2c1ccccc1
• Title of publication: Synthesis, Structural Characterization, and Catalytic Activity of IPrNi(styrene)2in the Amination of Aryl Tosylates
• Authors of publication: Iglesias, Mar José; Blandez, Juan F.; Fructos, Manuel R.; Prieto, Auxiliadora; Álvarez, Eleuterio; Belderrain, Tom R.; Nicasio, M. Carmen
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6312
• a: 32.15 ± 0.003 Å
• b: 12.362 ± 0.0011 Å
• c: 28.19 ± 0.003 Å
• α: 90°
• β: 92.489 ± 0.002°
• γ: 90°
• Cell volume: 11193.2 ± 1.9 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: 0.1754
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No