Information card for entry 4074162

Structure parameters

• Formula: C14 H25 Br N2 Ni
• Calculated formula: C14 H25 Br N2 Ni
• SMILES: [Ni]12(Br)([CH2]=[CH]1C2)=C1N(C(C)(C)C)C=CN1C(C)(C)C
• Title of publication: Synthesis, Structure, and Solution Dynamics of Neutral Allylnickel Complexes of N-Heterocyclic Carbenes
• Authors of publication: Silva, Leonel C.; Gomes, Pedro T.; Veiros, Luis F.; Pascu, Sofia I.; Duarte, M. Teresa; Namorado, Sónia; Ascenso, José R.; Dias, Alberto R.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4391
• a: 9.686 ± 0.005 Å
• b: 11.236 ± 0.005 Å
• c: 14.713 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1601.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for all reflections: 0.1587
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No