Information card for entry 7113729

Structure parameters

• Formula: C52 H68 Fe4 N8 O2
• Calculated formula: C44 H48 Fe4 N8
• SMILES: c1ccc2C(C)(C)[c]34[cH]5[cH]6[cH]7[n]83[Fe]39%10%114567[n]45[cH]3[cH]9[cH]%10[c]%114C(C)(C)c3n(ccc3)[Fe]35n4cccc4C(C)(C)[c]45[cH]6[cH]7[cH]9[n]34[Fe]34%10%115679[n]56[Fe]8(n12)n1c(C([c]%116[cH]%10[cH]4[cH]35)(C)C)ccc1
• Title of publication: The dipyrrolide ligand as a template for the spontaneous formation of a tetranuclear iron(II) complex
• Authors of publication: Love, Jason B.; Salyer, Pamela A.; Bailey, Andrew S.; Wilson, Claire; Blake, Alexander J.; Davies, E. Stephen; Evans, David J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 1390 - 1391
• a: 15.049 ± 0.003 Å
• b: 15.049 ± 0.003 Å
• c: 42.623 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9653 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103714
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No