Information card for entry 7011725

Structure parameters

• Formula: C39 H36 B F3 N10 Ni O3 S
• Calculated formula: C39 H36 B F3 N10 Ni O3 S
• SMILES: [Ni]12([n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)([N]#CCCC#N)[N]#CCCC#N.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Highly labile cationic tris-acetonitrile complexes, [TpRM(NCMe)3]OTf (M = Ni, Co; TpR: hydrotrispyrazolylborato, R = Ph, Me and iPr2): versatile precursors for TpR-containing nickel and cobalt complexes
• Authors of publication: Uehara, Kazuhiro; Hikichi, Shiro; Akita, Munetaka
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3529
• a: 10.5223 ± 0.0005 Å
• b: 12.9743 ± 0.0008 Å
• c: 29.989 ± 0.001 Å
• α: 90°
• β: 99.029 ± 0.004°
• γ: 90°
• Cell volume: 4043.4 ± 0.3 ų
• Cell temperature: 213.2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No