Information card for entry 4314630

Structure parameters

• Formula: C78 H78 Fe3 N12 O18
• Calculated formula: C78 H78 Fe3 N12 O18
• SMILES: c12ccccc1ccc1[n]2[Fe]2([O]=C1O[Fe]13([n]4c5ccccc5ccc4C(=O)O3)[n]3c(C(=O)O1)ccc1c3cccc1)([O]=CN(C)C)([n]1c3ccccc3ccc1C(O2)=[O][Fe]12([n]3c4ccccc4ccc3C(=O)O1)[n]1c3ccccc3ccc1C(=O)O2)[O]=CN(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Synthesis and Characterization of Iron(II) Quinaldate Complexes
• Authors of publication: Dylan T. Houghton; Nicholas W. Gydesen; Navamoney Arulsamy; Mark P. Mehn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 879 - 887
• a: 10.4573 ± 0.0002 Å
• b: 13.2512 ± 0.0003 Å
• c: 14.1832 ± 0.0003 Å
• α: 85.557 ± 0.001°
• β: 87.301 ± 0.001°
• γ: 73.295 ± 0.001°
• Cell volume: 1876.16 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No