Information card for entry 7032006

Structure parameters

• Formula: C15 H15 Cl3 Fe N3
• Calculated formula: C15 H15 Cl3 Fe N3
• SMILES: [Fe]12([n]3c(C[N]1(Cc1[n]2cccc1)CC#C)cccc3)(Cl)(Cl)Cl
• Title of publication: Iron(iii) complexes of multidentate pyridinyl ligands: synthesis, characterization and catalysis of the direct hydroxylation of benzene.
• Authors of publication: Xu, Beibei; Zhong, Wei; Wei, Zhenhong; Wang, Hailong; Liu, Jian; Wu, Li; Feng, Yonggang; Liu, Xiaoming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15337 - 15345
• a: 13.725 ± 0.002 Å
• b: 14.961 ± 0.002 Å
• c: 8.2443 ± 0.0012 Å
• α: 90°
• β: 92.129 ± 0.002°
• γ: 90°
• Cell volume: 1691.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0271
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No