Information card for entry 7016338

Structure parameters

• Formula: C17 H23 Cl2 Fe N5 O
• Calculated formula: C17 H23 Cl2 Fe N5 O
• SMILES: [Fe]1(Cl)(Cl)[n]2n(c(cc2C)C)CN(Cn2[n]1c(cc2C)C)Cc1occc1
• Title of publication: Iron(ii) complexes with functionalized amine-pyrazolyl tripodal ligands in the cross-coupling of aryl Grignard with alkyl halides.
• Authors of publication: Xue, Fei; Zhao, Jin; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8935 - 8940
• a: 12.1824 ± 0.0007 Å
• b: 11.6171 ± 0.0006 Å
• c: 14.4312 ± 0.0008 Å
• α: 90°
• β: 96.307 ± 0.001°
• γ: 90°
• Cell volume: 2030 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No