Information card for entry 4349019

Structure parameters

• Common name: Ni(TACN)(MeCN)2(BPh4)2 100K
• Formula: C63 H70 B2 N6 Ni
• Calculated formula: C63 H70 B2 N6 Ni
• SMILES: [Ni]12([N]3(CC[N]1(C)CC[N]2(CC3)C)C)([N]#CC)([N]#CC)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A high-spin nickel(ii) borohydride complex in dehalogenation
• Authors of publication: Tak, Hyeonwoo; Lee, Hyunjoo; Kang, Joongoo; Cho, Jaeheung
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 157
• a: 18.09 ± 0.0002 Å
• b: 11.6556 ± 0.0001 Å
• c: 25.8637 ± 0.0003 Å
• α: 90°
• β: 90.175 ± 0.001°
• γ: 90°
• Cell volume: 5453.33 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No