Information card for entry 4340483

Structure parameters

• Formula: C76 H80 Fe4 N8 O16 P4
• Calculated formula: C76 H80 Fe4 N8 O16 P4
• SMILES: c12ccccc2c2[n]([nH]c(c3ccccc3)c2)[Fe]23(O1)[O]=P1(O[Fe]45([O]=P(O2)(O[Fe]26([n]7c(c8c(cccc8)O2)cc([nH]7)c2ccccc2)[O]=P(O[Fe]2([n]7c(c8c(cccc8)O2)cc([nH]7)c2ccccc2)([O]=P(O5)(O6)C(C)(C)C)O1)(O3)C(C)(C)C)C(C)(C)C)[n]1c(c2c(cccc2)O4)cc([nH]1)c1ccccc1)C(C)(C)C
• Title of publication: Molecular Iron(III) Phosphonates: Synthesis, Structure, Magnetism, and Mössbauer Studies.
• Authors of publication: Goura, Joydeb; Bag, Prasenjit; Mereacre, Valeriu; Powell, Annie K.; Chandrasekhar, Vadapalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 8147
• a: 21.07 ± 0.005 Å
• b: 21.07 ± 0.005 Å
• c: 10.811 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4799 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No