Information card for entry 4336711

Structure parameters

• Formula: C42 H32 N6 Ni O3
• Calculated formula: C42 H32 N6 Ni O3
• SMILES: [Ni]1234(Oc5c6ccccc6c6ccccc6c5[N]1=Nc1[n]2cccc1)Oc1c2ccccc2c2ccccc2c1[N]3=Nc1[n]4cccc1.O1CCCC1
• Title of publication: Molecular and Electronic Structures of Complexes Containing 1-(2-pyridylazo)-2-phenanthrol (PAPL): Revisiting a Redox-Active Ligand
• Authors of publication: Natasha Van Damme; Alan J. Lough; Serge I. Gorelsky; Martin T. Lemaire
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13021 - 13028
• a: 22.6908 ± 0.001 Å
• b: 12.971 ± 0.0006 Å
• c: 22.7828 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6705.5 ± 0.5 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No