Information card for entry 7055578

Structure parameters

• Chemical name: 'triluoromethenesulfonate of aquobromotricarbonylrhenium(I)'
• Formula: C17 H12 Cl2 F3 N2 O7 Re S
• Calculated formula: C17 H12 Cl2 F3 N2 O7 Re S
• SMILES: [Re]1([n]2c3c4[n]1cccc4ccc3ccc2)(C#[O])(C#[O])([OH2])C#[O].S(=O)(=O)(C(F)(F)F)[O-].ClCCl
• Title of publication: Solvent, Coordinating and Hydrogen-Bond Effects on the Chromic Luminescence of the Cationic Complex [(phen)(H2O)Re(CO)3]+
• Authors of publication: Mella, Pablo; Cabezas, Karina; Cerda, Carla; Cepeda, Marjorie; Günther, German; Pizarro, Nancy Alejandra; Vega, Andres
• Journal of publication: New J. Chem.
• Year of publication: 2016
• a: 8.9613 ± 0.0015 Å
• b: 10.9689 ± 0.0019 Å
• c: 11.7044 ± 0.0019 Å
• α: 94.367 ± 0.004°
• β: 97.337 ± 0.004°
• γ: 94.165 ± 0.004°
• Cell volume: 1133.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No