Information card for entry 7033259

Structure parameters

• Formula: C23 H16 F6 N6 O3 P Re
• Calculated formula: C23 H16 F6 N6 O3 P Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2nnn(C)c2c2ccccc2)[n]2c3c(ccc2)ccc2c3[n]1ccc2.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.1607 ± 0.0013 Å
• b: 14.9974 ± 0.0017 Å
• c: 14.0496 ± 0.0016 Å
• α: 90°
• β: 90.071 ± 0.001°
• γ: 90°
• Cell volume: 2562.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No