Information card for entry 7016337

Structure parameters

• Formula: C18 H25 Cl2 Fe N5 S
• Calculated formula: C18 H25 Cl2 Fe N5 S
• SMILES: [Fe]12(Cl)(Cl)[n]3n(c(cc3C)C)C[N]1(CCc1sccc1)Cn1[n]2c(cc1C)C
• 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: 12.332 ± 0.003 Å
• b: 13.092 ± 0.003 Å
• c: 13.745 ± 0.003 Å
• α: 90°
• β: 106.726 ± 0.005°
• γ: 90°
• Cell volume: 2125.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No