Information card for entry 7021817

Structure parameters

• Formula: C18 H21 B F4 N4 Ni
• Calculated formula: C18 H21 B F4 N4 Ni
• SMILES: [Ni]123N4c5ccccc5C[NH]1CC[NH]2CC[N]3=Cc1ccccc41.[B](F)(F)(F)[F-]
• Title of publication: Oxidative dehydrogenation of a new tetra-amine N4-donor macrocycle tunes the nickel(ii) spin state from high spin to low spin.
• Authors of publication: Wilson, Rajni K.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12075 - 12078
• a: 9.8702 ± 0.0004 Å
• b: 18.153 ± 0.0008 Å
• c: 11.2583 ± 0.0004 Å
• α: 90°
• β: 115.56 ± 0.001°
• γ: 90°
• Cell volume: 1819.78 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No