Information card for entry 4349018

Structure parameters

• Common name: Dr Cho K1
• Formula: C35 H48 B2 N4 Ni
• Calculated formula: C35 H48 B2 N4 Ni
• SMILES: [Ni]123([N]4(CC[N]2(C)CC[N]1(CC4)C)C)([N]#CC)[H][BH2][H]3.[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: 20.1159 ± 0.0006 Å
• b: 15.8862 ± 0.0005 Å
• c: 20.4047 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6520.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No