Information card for entry 7040871

Structure parameters

• Formula: C68 H82 Fe N2 Na2 O6
• Calculated formula: C68 H82 Fe N2 Na2 O6
• SMILES: c12c(c3ccccc3c3c2cccc3)[O]([Na]([O]2CCCC2)[O]2CCCC2)[Fe]2(N1c1c(cccc1C(C)C)C(C)C)N(c1c(c3ccccc3c3ccccc13)[O]2[Na]([O]1CCCC1)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and structural characterization of iron complexes bearing N-aryl-phenanthren-o-iminoquinone ligands.
• Authors of publication: Xu, Bin; Ma, Anjie; Jia, Teng; Hao, Zhiqiang; Gao, Wei; Mu, Ying
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17966 - 17973
• a: 10.392 ± 0.001 Å
• b: 12.613 ± 0.001 Å
• c: 13.329 ± 0.001 Å
• α: 115.424 ± 0.001°
• β: 108.354 ± 0.001°
• γ: 90.805 ± 0.001°
• Cell volume: 1474.8 ± 0.2 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No