Information card for entry 4322884

Structure parameters

• Formula: C12 H15 Fe N8 O12
• Calculated formula: C12 H15 Fe N8 O12
• SMILES: [Fe]123([n]4ccccc4C(N)=[N]1N=C(c1cccc[nH+]1)O2)([OH2])([OH2])ON(=[O]3)=O.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Spiral Dinuclear Complexes of Tetradentate N4 Diazine Ligands with Mn(II), Fe(II), Fe(III), Co(III), and Ni(II) Salts
• Authors of publication: Zhiqiang Xu; Laurence K. Thompson; David O. Miller; Howard J. Clase; Judith A. K. Howard; Andrés E. Goeta
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3620 - 3627
• a: 8.445 ± 0.002 Å
• b: 19.63 ± 0.003 Å
• c: 12.642 ± 0.002 Å
• α: 90°
• β: 109.397 ± 0.004°
• γ: 90°
• Cell volume: 1976.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.0754
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No