Information card for entry 4319592

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: Synthesis of a Spin-Coupled, Mixed-Metal Double Square Grid Complex [(poap-H)4Cu(II)3Fe(III)(NO3)]2(ClO4)4(NO3)4.12H2O (poap = N3-(2-pyridoyl)-2-pyridinecarboxamidrazone) with an S = 3 Ground State, from a Mononuclear Fe(III) Precursor Complex
• Authors of publication: Zhiqiang Xu; Laurence K. Thompson; Craig J. Matthews; David O. Miller; Andrés E. Goeta; Judith A. K. Howard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2446 - 2449
• a: 8.4517 ± 0.0003 Å
• b: 19.6456 ± 0.0006 Å
• c: 12.6511 ± 0.0004 Å
• α: 90°
• β: 109.4 ± 0.001°
• γ: 90°
• Cell volume: 1981.31 ± 0.11 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