Information card for entry 7012528

Structure parameters

• Formula: C26 H43 B F4 N5 Ni O
• Calculated formula: C26 H43 B F4 N5 Ni O
• SMILES: [Ni]1234(Oc5c(cc(cc5N1c1ccccc1)C(C)(C)C)C(C)(C)C)[N](CC[NH2]2)(CC[NH2]3)CC[NH2]4.[B](F)(F)(F)[F-]
• Title of publication: O,N-Coordinated o-iminobenzoquinone and o-iminobenzosemiquinonato(1‒) ligands in complexes of Ni(ii), Co(iii) and Fe(iii)
• Authors of publication: Sik Min, Kil; Weyhermüller, Thomas; Wieghardt, Karl
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 1126
• a: 36.162 ± 0.002 Å
• b: 20.3647 ± 0.0008 Å
• c: 11.906 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8767.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No