Information card for entry 4313455

Structure parameters

• Formula: C44 H38 Fe2 N4 Ni2 O9
• Calculated formula: C44 H38 Fe2 N4 Ni2 O9
• SMILES: C12[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4(C(=O)O[Ni]5([O]=2)([OH2][Ni]2([n]6ccccc6)([n]6ccccc6)(O1)[O]=C([c]16[cH]7[cH]%11[cH]%12[cH]1[Fe]1%13%14%1567%11%12[c]6(C(=O)O2)[cH]1[cH]%13[cH]%14[cH]%156)O5)([n]1ccccc1)[n]1ccccc1)[cH]3[cH]8[cH]9[cH]%104
• Title of publication: Heterodimetallic Compounds Assembled from Ferrocenedicarboxylato and Ferrocenecarboxylato Ligands
• Authors of publication: Guo Dong; Li Yu-ting; Duan Chun-ying; Mo Hong; Meng Qing-jin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2519 - 2530
• a: 19.047 ± 0.004 Å
• b: 15.46 ± 0.003 Å
• c: 13.989 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4119.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No