Information card for entry 7040874

Structure parameters

• Formula: C52 H50 Cl Fe N2 O2
• Calculated formula: C52 H50 Cl Fe N2 O2
• SMILES: c12c3ccccc3c3ccccc3c1O[Fe]1(Cl)(N2c2c(cccc2C(C)C)C(C)C)N(c2c3ccccc3c3ccccc3c2O1)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: 16.5932 ± 0.0013 Å
• b: 13.058 ± 0.001 Å
• c: 20.9718 ± 0.0017 Å
• α: 90°
• β: 107.015 ± 0.002°
• γ: 90°
• Cell volume: 4345.1 ± 0.6 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• 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: 0.108
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No