Information card for entry 4083953

Structure parameters

• Formula: C21 H24 Br Cr N O6 S
• Calculated formula: C21 H24 Br Cr N O6 S
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[cH]2[cH]3[cH]4[cH]56)C[N+](CCOS(=O)(=O)c1ccc(cc1)C)(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: 17.232 ± 0.005 Å
• b: 11.169 ± 0.004 Å
• c: 12.166 ± 0.002 Å
• α: 90°
• β: 101.63 ± 0.02°
• γ: 90°
• Cell volume: 2293.4 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.1232
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No