Information card for entry 7713625

Structure parameters

• Formula: C54 H39 D24 N4 Na Ni2 O10
• Calculated formula: C54 H39 D24 N4 Na Ni2 O10
• SMILES: [Na]123([O]45[Ni]678([O]1c1c(C[NH]8c8c([NH]7Cc7c5cccc7)cccc8)cccc1)[O]12[Ni]254([O]3c3c(C[NH]5c4c([NH]2Cc2c1cccc2)cccc4)cccc3)[O]=C(O6)C)[O]=C(C([2H])([2H])[2H])C([2H])([2H])[2H].O=C(C([2H])([2H])[2H])C([2H])([2H])[2H].O=C(C([2H])([2H])[2H])C([2H])([2H])[2H].O=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
• Title of publication: The curious cases of tetrahydrosalen-type ligands interacting with Ni(II): structures and ligand-based oxidation reactions
• Authors of publication: Xu, Vivian; Pandey, Bedraj; Jayawardhena, J. P. I. Dulmini; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.0727 ± 0.0009 Å
• b: 13.9087 ± 0.0011 Å
• c: 16.7272 ± 0.0013 Å
• α: 87.845 ± 0.002°
• β: 75.532 ± 0.002°
• γ: 71.466 ± 0.002°
• Cell volume: 2576 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No