Information card for entry 7040072

Structure parameters

• Formula: C28 H42 N4 Ni3 O12
• Calculated formula: C28 H42 N4 Ni3 O12
• SMILES: c1[n]2c(ccc1)C[N]13CC[O]4[Ni]523([OH]CC1)[O](C(=O)C)[Ni]124([O]4CC[N]36Cc7cccc[n]7[Ni]46([OH]CC3)([O]=C(O1)C)[O]2C(=O)C)OC(=[O]5)C
• Title of publication: Trinuclear nickel and cobalt complexes containing unsymmetrical tripodal tetradentate ligands: syntheses, structural, magnetic, and catalytic properties.
• Authors of publication: Shin, Jong Won; Jeong, Ah Rim; Lee, Sun Young; Kim, Cheal; Hayami, Shinya; Min, Kil Sik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14089 - 14100
• a: 11.479 ± 0.002 Å
• b: 10.789 ± 0.002 Å
• c: 13.77 ± 0.003 Å
• α: 90°
• β: 113 ± 0.03°
• γ: 90°
• Cell volume: 1569.8 ± 0.6 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No