Information card for entry 4083952

Structure parameters

• Formula: C14 H18 Br Cr N O4
• Calculated formula: C14 H18 Br Cr N O4
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[cH]2[cH]3[cH]4[cH]56)C[N+](CCO)(C)C.[Br-]
• Title of publication: Synthesis and Characterization of Organometallic Ionic Liquids and a Heterometallic Carbene Complex Containing the Chromium Tricarbonyl Fragment
• Authors of publication: Moret, Marc-Etienne; Chaplin, Adrian B.; Lawrence, Adrien K.; Scopelliti, Rosario; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 16
• Pages of publication: 4039
• a: 11.8561 ± 0.0011 Å
• b: 8.5321 ± 0.0005 Å
• c: 16.516 ± 0.0013 Å
• α: 90°
• β: 106.766 ± 0.007°
• γ: 90°
• Cell volume: 1599.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No