Information card for entry 7025110

Structure parameters

• Formula: C24 H16 Fe N10 S2
• Calculated formula: C24 H16 Fe N10 S2
• SMILES: c1c2c3[n](nc4n3cccc4)[Fe]3(N=C=S)([n]2ccc1)([n]1ccccc1c1[n]3nc2ccccn12)N=C=S
• 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: 8.2219 ± 0.0016 Å
• b: 17.191 ± 0.003 Å
• c: 8.6719 ± 0.0017 Å
• α: 90°
• β: 105.44 ± 0.03°
• γ: 90°
• Cell volume: 1181.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No