Information card for entry 1514825

Structure parameters

• Common name: [(PPh3)Ni(TMFdoen)Zn(Me3TACN)]BPh4
• Formula: C77 H100 B N7 Ni O6 P Zn
• Calculated formula: C77 H100 B N7 Ni O6 P Zn
• SMILES: [Zn]123([N]4(CC[N]2(CC[N]1(CC4)C)C)C)O[N]1[Ni]24([P](c5ccccc5)(c5ccccc5)c5ccccc5)[N](O3)=C3C(=[N]2CC[N]4=C2C=1C(OC2(C)C)(C)C)C(OC3(C)C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C1CCOC1.O1CCCC1
• Title of publication: Access to formally Ni(i) states in a heterobimetallic NiZn system
• Authors of publication: Uyeda, Christopher; Peters, Jonas C.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 157
• a: 21.7065 ± 0.0012 Å
• b: 13.6234 ± 0.0007 Å
• c: 24.045 ± 0.0012 Å
• α: 90°
• β: 90.533 ± 0.003°
• γ: 90°
• Cell volume: 7110.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No