Information card for entry 1559886

Structure parameters

• Formula: C48 H50 N6 Ni2 O8
• Calculated formula: C48 H50 N6 Ni2 O8
• SMILES: c12ccccc1C[NH]1c3ccccc3[NH]3[Ni]41([O]2[Ni]125([NH](Cc6c(cccc6)[O]42)c2ccccc2[NH]1Cc1ccccc1[OH]5)OC(=O)C)([OH]c1c(C3)cccc1)OC(=O)C.N#CC.N#CC
• Title of publication: Multiweek Experiments for an Inorganic Chemistry Laboratory Course: Synthesis of Nickel Complexes Supported by a Tetradentate Ligand with a N2O2 Donor Set
• Authors of publication: Collett, Joel D.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Journal of Chemical Education
• Year of publication: 2020
• a: 13.8061 ± 0.0005 Å
• b: 10.1122 ± 0.0004 Å
• c: 15.8955 ± 0.0006 Å
• α: 90°
• β: 91.4245 ± 0.0011°
• γ: 90°
• Cell volume: 2218.49 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No