Information card for entry 2009302

Structure parameters

• Chemical name: 2,3-dicarbomethoxy-1,2-butadienylirontricarbonyl
• Formula: C11 H10 Fe O7
• Calculated formula: C11 H10 Fe O7
• SMILES: [Fe]123(C#[O])(C#[O])([C](C(=O)OC)(=[CH2]1)[C]2(=[CH2]3)C(=O)OC)C#[O]
• Title of publication: Tricarbonyliron complexes derived from dimethyl 1,3-butadiene-2,3-dicarboxylate: formation of [Fe(CO)~3~]~2~‒dimethyl 1,3-butadiene-2,3-dicarboxylate
• Authors of publication: Kongsaeree, Palangpon; Tanboriphan, Suthad; Tarnchompoo, Bongkoch; Thebtaranonth, Yodhathai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2007 - 2010
• a: 6.7367 ± 0.0005 Å
• b: 13.6547 ± 0.0005 Å
• c: 14.2727 ± 0.0004 Å
• α: 90°
• β: 93.392 ± 0.005°
• γ: 90°
• Cell volume: 1310.61 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No