Information card for entry 7029607

Structure parameters

• Formula: C13 H18 Cl2 Fe N4 O
• Calculated formula: C13 H18 Cl2 Fe N4 O
• SMILES: [Fe]12(Cl)(Cl)([O]=C(N)[C@H]3[N]2(Cc2[n]1cccc2)CCC3)[N]#CC
• 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: 6.8899 ± 0.0001 Å
• b: 7.4891 ± 0.0001 Å
• c: 9.0561 ± 0.0001 Å
• α: 113.723 ± 0.0008°
• β: 92.0237 ± 0.0007°
• γ: 107.184 ± 0.0006°
• Cell volume: 402.305 ± 0.01 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No