Information card for entry 7029609

Structure parameters

• Formula: C23.5 H25 Cl3 Fe N2 O
• Calculated formula: C23.5 H25 Cl3 Fe N2 O
• SMILES: [Fe]12(Cl)(Cl)[OH]C([C@H]3[N]2(Cc2[n]1cccc2)CCC3)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Facial triad modelling using ferrous pyridinyl prolinate complexes: synthesis and catalytic applications.
• Authors of publication: Moelands, Marcel A. H.; Schamhart, Daniel J.; Folkertsma, Emma; Lutz, Martin; Spek, Anthony L.; Klein Gebbink, Robertus J. M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 6769 - 6785
• a: 11.2439 ± 0.0001 Å
• b: 12.5035 ± 0.0001 Å
• c: 16.7671 ± 0.0002 Å
• α: 90°
• β: 101.853 ± 0.0004°
• γ: 90°
• Cell volume: 2306.99 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No