Information card for entry 7029608

Structure parameters

• Formula: C12 H17 Cl2 Fe N3 O
• Calculated formula: C12 H17 Cl2 Fe N3 O
• SMILES: [Fe]12(Cl)(Cl)[O]=C(N)[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: 8.89008 ± 0.00011 Å
• b: 8.19097 ± 0.0001 Å
• c: 10.05615 ± 0.00016 Å
• α: 90°
• β: 90.575 ± 0.001°
• γ: 90°
• Cell volume: 732.236 ± 0.017 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: 0.0157
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No