Information card for entry 4083822

Structure parameters

• Formula: C13 H13 Br2 N5 Ni
• Calculated formula: C13 H13 Br2 N5 Ni
• SMILES: [Br-].Br[Ni]12=C3N(C=CN3c3[n]1c(N1C=2N(C=C1)C)ccc3)C
• Title of publication: Synthesis and Catalytic Activity of a Pincer-Type Bis(imidazolin-2-ylidene) Nickel(II) Complex
• Authors of publication: Inamoto, Kiyofumi; Kuroda, Jun-ichi; Hiroya, Kou; Noda, Yukio; Watanabe, Masashi; Sakamoto, Takao
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 3095
• a: 7.7014 ± 0.0008 Å
• b: 12.2733 ± 0.0006 Å
• c: 16.2955 ± 0.0008 Å
• α: 90°
• β: 97.224 ± 0.006°
• γ: 90°
• Cell volume: 1528.05 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No