Information card for entry 7033260

Structure parameters

• Formula: C23 H18 Cl2 F3 N6 O6 Re S
• Calculated formula: C23 H18 Cl2 F3 N6 O6 Re S
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2nc(n(n2)C)c2ccccc2)[n]2c(cccc2)c2[n]1cccc2.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Methylated Re(i) tetrazolato complexes: photophysical properties and Light Emitting Devices.
• Authors of publication: Werrett, Melissa V.; Huff, Gregory S.; Muzzioli, Sara; Fiorini, Valentina; Zacchini, Stefano; Skelton, Brian W.; Maggiore, Antonio; Malicka, Joanna M.; Cocchi, Massimo; Gordon, Keith C.; Stagni, Stefano; Massi, Massimiliano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8379 - 8393
• a: 9.2488 ± 0.0013 Å
• b: 22.212 ± 0.003 Å
• c: 14.293 ± 0.002 Å
• α: 90°
• β: 91.906 ± 0.002°
• γ: 90°
• Cell volume: 2934.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No