Information card for entry 7025102

Structure parameters

• Formula: C24 H24 Cl2 Cu N8 O10
• Calculated formula: C24 H24 Cl2 Cu N8 O10
• SMILES: c1cccc2c3[n]([Cu]4([n]12)([OH]C)([n]1ccccc1c1[n]4nc2ccccn12)[OH]C)nc1n3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Triazolopyridines as ligands: structural diversity in iron(II), cobalt(II), nickel(II) and copper(II) complexes of 3-(2-pyridyl)-[1,2,4]triazolo[4,3-a]- pyridine (L¹⁰) and spin crossover in [Fe(II)(L¹⁰)₂(NCS)₂].
• Authors of publication: Klingele, Julia; Kaase, Dominic; Hilgert, Jakob; Steinfeld, Gunther; Klingele, Marco H.; Lach, Jochen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 19
• Pages of publication: 4495 - 4507
• a: 7.6849 ± 0.0014 Å
• b: 7.6919 ± 0.0014 Å
• c: 12.421 ± 0.003 Å
• α: 86.877 ± 0.004°
• β: 83.017 ± 0.005°
• γ: 74.179 ± 0.004°
• Cell volume: 701 ± 0.2 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No