Information card for entry 4083950

Structure parameters

• Formula: C14 H13 Br Cr N2 O3
• Calculated formula: C14 H13 Br Cr N2 O3
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[cH]2[cH]3[cH]4[cH]56)Cn1c[n+](cc1)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: 8.3713 ± 0.0013 Å
• b: 9.0861 ± 0.0012 Å
• c: 10.3104 ± 0.0011 Å
• α: 105.556 ± 0.01°
• β: 94.241 ± 0.01°
• γ: 91.013 ± 0.011°
• Cell volume: 752.86 ± 0.18 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No