Information card for entry 7029606

Structure parameters

• Formula: C13 H18 Cl2 Fe N2 O2
• Calculated formula: C13 H18 Cl2 Fe N2 O2
• SMILES: [Fe]12(Cl)(Cl)[O]=C(OC)[C@H]3[N]2(Cc2[n]1c(ccc2)C)CCC3
• 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: 8.0901 ± 0.0001 Å
• b: 12.9326 ± 0.0002 Å
• c: 14.6255 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1530.21 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No