Information card for entry 4322880

Structure parameters

• Formula: C39 H45 Fe2 N22 O15
• Calculated formula: C39 H45 Fe2 N22 O15
• SMILES: C1(=[N]2[N]3=C(N)c4[n](cccc4)[Fe]4563[n]3ccccc3C(=[N]5[N]3[Fe]52([n]2ccccc12)([n]1ccccc1C=3N)[n]1ccccc1C(=[N]5[N]6=C(N)c1[n]4cccc1)N)N)N.N(=O)(=O)[O-].N(=O)(=O)[O-].CO.N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO
• 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: 21.0024 ± 0.0001 Å
• b: 21.0024 ± 0.0001 Å
• c: 21.0024 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9264.18 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections: 0.1642
• Weighted residual factors for significantly intense reflections: 0.164
• Goodness-of-fit parameter for all reflections: 1.117
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No