Information card for entry 4022440

Structure parameters

• Formula: C20 H13 Cr N O5
• Calculated formula: C20 H13 Cr N O5
• SMILES: CC(=[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])N=C(c1ccccc1)c1ccccc1
• Title of publication: Irradiation of Imine-Group VI Carbene Complexes in the Presence of Alkynes: A Theoretical and Experimental Study
• Authors of publication: Pedro J. Campos; Diego Sampedro; Miguel A. Rodríguez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 4674 - 4683
• a: 19.884 ± 0.0003 Å
• b: 7.823 ± 0.0002 Å
• c: 23.582 ± 0.0005 Å
• α: 90°
• β: 148.659 ± 0.001°
• γ: 90°
• Cell volume: 1907.96 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.51
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No