Information card for entry 7131017

Structure parameters

• Chemical name: NiBr
• Formula: C47 H75 Br2 Li N4 Ni O2 Si
• Calculated formula: C47 H75 Br2 Li N4 Ni O2 Si
• SMILES: [Br]1[Ni]2([Br][Li]1([O]1CCCC1)[O](CC)CC)N(c1c(cccc1C(C)C)C(C)C)[Si]1(N2c2c(cccc2C(C)C)C(C)C)[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
• Title of publication: Synthesis and reactivity of a -1,2-dinitrogen dinickel(II) complex with C-H activated silaamidinate pincer ligand
• Authors of publication: Hu , Chaopeng; Ding, Yazhou; Bai, Yunping; Guo, Lulu; Cui, Chunming
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.4789 ± 0.0011 Å
• b: 16.6281 ± 0.0008 Å
• c: 21.2921 ± 0.001 Å
• α: 90°
• β: 104.114 ± 0.006°
• γ: 90°
• Cell volume: 6001.5 ± 0.6 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 8
• 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: 0.1135
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No