Information card for entry 7045155

Structure parameters

• Formula: C15 H12 N2 Ni O5
• Calculated formula: C15 H12 N2 Ni O5
• SMILES: [Ni]123OC(=O)c4[n]2c(ccc4)C(OC)(c2[n]3c(ccc2)C(=O)O1)C
• Title of publication: Design, synthesis, and evaluation of nickel dipyridylmethane complexes for Coordination-Induced Spin State Switching (CISSS).
• Authors of publication: Klaß, Michaela; Krahmer, Jan; Näther, Christian; Tuczek, Felix
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1261 - 1275
• a: 21.7637 ± 0.0009 Å
• b: 6.8956 ± 0.0003 Å
• c: 18.794 ± 0.0007 Å
• α: 90°
• β: 101.478 ± 0.003°
• γ: 90°
• Cell volume: 2764.1 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No