Information card for entry 4064685

Structure parameters

• Formula: C13 H14 Cr O4
• Calculated formula: C13 H14 Cr O4
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[cH]6[c]2([cH]1[cH]5[cH]4[cH]36)CCOCC
• Title of publication: Regioselective Addition of Various Heteronucleophiles to (Styrene)Cr(CO)3Complexes
• Authors of publication: Otsuka, Maiko; Endo, Kohei; Shibata, Takanori
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3683
• a: 9.4358 ± 0.0006 Å
• b: 17.8429 ± 0.001 Å
• c: 7.4964 ± 0.0003 Å
• α: 90°
• β: 90.124 ± 0.001°
• γ: 90°
• Cell volume: 1262.11 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No