Information card for entry 4340484

Structure parameters

• Formula: C111 H108 Cl9 Fe5 N17 O20 P3
• Calculated formula: C111 H108 Cl9 Fe5 N17 O20 P3
• SMILES: c1c(c2[n]3[Fe]456([O]=P7(O[Fe]89(OP(=O)(O4)C(Cl)(Cl)Cl)([O]4[Fe]%10%11(OP(=O)(O[Fe]%12%13%14(Oc%15ccccc%15c%15[n]%13[nH]c(c%15)c%13ccccc%13)[O]([Fe]%13([O]7%10)(Oc7ccccc7c(n3%13)c2)([O]%11%12)[OH]5)c2ccccc2c2[n]%14[nH]c(c2)c2ccccc2)C(Cl)(Cl)Cl)([OH]8)[n]2[nH]c(cc2c2c4cccc2)c2ccccc2)Oc2ccccc2c2[n]9[nH]c(c2)c2ccccc2)C(Cl)(Cl)Cl)Oc2ccccc2c2[n]6[nH]c(c2)c2ccccc2)cccc1.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.N#CC.N#CC.N#CC.O.O
• 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: 13.793 ± 0.005 Å
• b: 16.125 ± 0.005 Å
• c: 16.939 ± 0.005 Å
• α: 105.022 ± 0.005°
• β: 106.93 ± 0.005°
• γ: 112.167 ± 0.005°
• Cell volume: 3034.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No