Information card for entry 4338599

Structure parameters

• Formula: C117.5 H121.5 Fe7 N15.5 O30 P4
• Calculated formula: C110 H114 Fe7 N14 O30 P4
• SMILES: [Fe]1234([O]5[Fe]6([O]=P(O[Fe]5([O]=C(O2)C)(OC(=[O]3)C)([O]=C(O6)C)[n]2ccccc2)(O[Fe]23([O]=P5(O[Fe]678([O]9[Fe]%10(O5)([O]=P(O3)(O[Fe]9([O]=P(O2)(O6)c2ccccc2)([O]=C(O7)C)(OC(=[O]%10)C)[n]2ccccc2)c2ccccc2)([O]=C(O8)C)[n]2ccccc2)[n]2ccccc2)c2ccccc2)([n]2ccccc2)[n]2ccccc2)c2ccccc2)([O]=C(O1)C)(OC(=[O]4)C)[n]1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Synthesis, Structural and Magnetochemical Studies of Iron Phosphonate Cages Based on {Fe3O}7+ Core
• Authors of publication: Khanra, Sumit; Konar, Sanjit; Clearfield, Abraham; Helliwell, Madeleine; McInnes, Eric J. L.; Tolis, Evangelos; Tuna, Floriana; Winpenny, Richard E. P.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5338 - 5349
• a: 27.2371 ± 0.0019 Å
• b: 18.5032 ± 0.0014 Å
• c: 33.21 ± 0.003 Å
• α: 90°
• β: 125.111 ± 0.006°
• γ: 90°
• Cell volume: 13691 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.2147
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No