Information card for entry 7040872

Structure parameters

• Formula: C78 H76 Fe N3 O3
• Calculated formula: C78 H76 Fe N3 O3
• SMILES: c12c3ccccc3c3ccccc3c1N(c1c(cccc1C(C)C)C(C)C)[Fe]1(N(c3c4ccccc4c4ccccc4c3O1)c1c(cccc1C(C)C)C(C)C)(O2)Oc1c2ccccc2c2ccccc2c1Nc1c(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: 12.41 ± 0.004 Å
• b: 20.623 ± 0.006 Å
• c: 25.136 ± 0.007 Å
• α: 90°
• β: 102.669 ± 0.006°
• γ: 90°
• Cell volume: 6276 ± 3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No