Information card for entry 7025109

Structure parameters

• Formula: C24 H16 Fe N10 S2
• Calculated formula: C24 H16 Fe N10 S2
• SMILES: c12ccccn2c2[n](n1)[Fe]1([n]3ccccc23)([n]2ccccc2c2[n]1nc1ccccn21)(N=C=S)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: 8.8208 ± 0.0018 Å
• b: 17.3 ± 0.004 Å
• c: 8.2926 ± 0.0017 Å
• α: 90°
• β: 104.29 ± 0.03°
• γ: 90°
• Cell volume: 1226.3 ± 0.5 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.092
• 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