Information card for entry 4074164

Structure parameters

• Formula: C10 H17 Br N2 Ni
• Calculated formula: C10 H17 Br N2 Ni
• SMILES: [Ni]12(Br)([CH2]=[CH]1C2)=C1N(C(=C(N1C)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: 20.265 ± 0.005 Å
• b: 8.471 ± 0.002 Å
• c: 14.144 ± 0.004 Å
• α: 90°
• β: 93.703 ± 0.004°
• γ: 90°
• Cell volume: 2423 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0257
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No