Information card for entry 4326431

Structure parameters

• Formula: C34 H46 N3 Ni
• Calculated formula: C34 H46 N3 Ni
• SMILES: [Ni]12([N](c3c(C(C)C)cccc3C(C)C)=C(c3[n]1c(C(=[N]2c1c(C(C)C)cccc1C(C)C)C)ccc3)C)C
• Title of publication: Redox-Active Ligands and Organic Radical Chemistry
• Authors of publication: Di Zhu; Indira Thapa; Ilia Korobkov; Sandro Gambarotta; Peter H. M. Budzelaar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9879 - 9887
• a: 15.268 ± 0.008 Å
• b: 14.92 ± 0.008 Å
• c: 14.715 ± 0.008 Å
• α: 90°
• β: 112.557 ± 0.007°
• γ: 90°
• Cell volume: 3096 ± 3 ų
• Cell temperature: 202 ± 2 K
• Ambient diffraction temperature: 202 ± 2 K
• Number of distinct elements: 4
• 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: 0.12
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No