Information card for entry 2206139

Structure parameters

• Chemical name: Tricarbonyl[η^4^-2-phenyl-4-(3-phenylallylidene)-4H-oxazol-5-onato]iron
• Formula: C21 H13 Fe N O5
• Calculated formula: C21 H13 Fe N O5
• SMILES: [Fe]123([C]4(N=C(c5ccccc5)OC4=O)=[CH]1[CH]2=[CH]3c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Tricarbonyl[η^4^-2-phenyl-4-(3-phenylallylidene)-4<i>H</i>-oxazol-5-one]iron(0)
• Authors of publication: Imhof, Wolfgang; Garms, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1413 - m1415
• a: 8.8352 ± 0.0004 Å
• b: 10.0584 ± 0.0007 Å
• c: 11.4944 ± 0.0008 Å
• α: 71.2 ± 0.03°
• β: 88.61 ± 0.04°
• γ: 69.86 ± 0.04°
• Cell volume: 903.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes