Information card for entry 7032005

Structure parameters

• Formula: C12 H13 Cl3 Fe N3
• Calculated formula: C12 H13 Cl3 Fe N3
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3c(C[NH]2Cc2[n]1cccc2)cccc3
• 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: 15.6262 ± 0.0018 Å
• b: 8.4836 ± 0.001 Å
• c: 22.772 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3018.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No