Information card for entry 2238347

Structure parameters

• Chemical name: {2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-\ κ<i>N</i>)propyl]pyridine}dichloridoiron(II)
• Formula: C18 H25 Cl2 Fe N3 O2
• Calculated formula: C18 H25 Cl2 Fe N3 O2
• SMILES: [Fe]1(Cl)(Cl)[N]2C(COC=2C(C2OCC([N]1=2)(C)C)(C)Cc1ncccc1)(C)C
• Title of publication: {2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-κ<i>N</i>)propyl]pyridine}dichloridoiron(II)
• Authors of publication: Roviello, Giuseppina; Tuzi, Angela; Capacchione, Carmine; Milione, Stefano; Ferone, Claudio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: m433 - m434
• a: 10.102 ± 0.002 Å
• b: 13.925 ± 0.003 Å
• c: 14.764 ± 0.002 Å
• α: 90°
• β: 105.27 ± 0.01°
• γ: 90°
• Cell volume: 2003.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes