Information card for entry 7006558

Structure parameters

• Formula: C25 H21 Fe N7 O4
• Calculated formula: C25 H21 Fe N7 O4
• SMILES: [Fe]12([n]3c(cncc3)C(=O)O1)([n]1c(cncc1)C(=O)O2)([n]1ccccc1)[n]1ccccc1.n1ccccc1
• Title of publication: Versatility in the binding of 2-pyrazinecarboxylate with iron. Synthesis, structure and magnetic properties of iron(II) and iron(III) complexes.
• Authors of publication: Tanase, Stefania; Marqués Gallego, Patricia; Bouwman, Elisabeth; Long, Gary J.; Rebbouh, Leila; Grandjean, Fernande; de Gelder, René; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 13
• Pages of publication: 1675 - 1684
• a: 9.239 ± 0.002 Å
• b: 28.497 ± 0.002 Å
• c: 10.402 ± 0.004 Å
• α: 90°
• β: 118.93 ± 0.02°
• γ: 90°
• Cell volume: 2396.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No