Information card for entry 7025111

Structure parameters

• Formula: C11 H8 N4
• Calculated formula: C11 H8 N4
• SMILES: n1ccccc1c1nnc2n1cccc2
• 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: 7.6616 ± 0.0015 Å
• b: 7.6757 ± 0.0015 Å
• c: 17.818 ± 0.004 Å
• α: 80.28 ± 0.03°
• β: 89.82 ± 0.03°
• γ: 62.16 ± 0.03°
• Cell volume: 909.8 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No