Information card for entry 4505545

Structure parameters

• Common name: lanthanum iron(4) dioxo di-HPDTA diacetate
• Formula: C26 H33 Fe4 La N4 O36
• Calculated formula: C26 H33 Fe4 La N4 O36
• SMILES: [La]([OH2])(OC1=[O][Fe]2345[O]6[Fe]789([O]=C(O[Fe]%10%11%12([O]%13[Fe]%14%15(OC(=[O]4)C)([OH]2)OC(=O)C[N]%14(CC%13C[N]%10(CC(=O)O%12)CC(=O)O%11)CC(=O)O%15)O7)C)[N](CC6C[N]5(CC(=O)O3)C1)(CC(=O)O8)CC(=O)O9)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Cation-Bonding and Protonation of the Fe4-Square Cluster
• Authors of publication: Hou, Yu; Rodriguez, Mark A.; Nyman, May
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1422
• a: 21.074 ± 0.003 Å
• b: 11.1217 ± 0.0014 Å
• c: 21.507 ± 0.003 Å
• α: 90°
• β: 99.44 ± 0.003°
• γ: 90°
• Cell volume: 4972.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.41228 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No