Information card for entry 1546854

Structure parameters

• Formula: C31 H23 Cl4 F10 Ir N7 P
• Calculated formula: C31 H23 Cl4 F10 Ir N7 P
• SMILES: [Ir]123([n]4nn(nc4c4cccc[n]14)C)([n]1ccccc1c1c2cc(cc1F)F)[n]1ccccc1c1c3cc(cc1F)F.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Methylation of Ir( <scp>iii</scp> )-tetrazolato complexes: an effective route to modulate the emission outputs and to switch to antimicrobial properties
• Authors of publication: Fiorini, Valentina; Zanoni, Ilaria; Zacchini, Stefano; Costa, Anna Luisa; Hochkoeppler, Alejandro; Zanotti, Valerio; Ranieri, Anna Maria; Massi, Massimiliano; Stefan, Alessandra; Stagni, Stefano
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 12328 - 12338
• a: 16.992 ± 0.003 Å
• b: 11.9864 ± 0.0019 Å
• c: 17.811 ± 0.003 Å
• α: 90°
• β: 96.203 ± 0.003°
• γ: 90°
• Cell volume: 3606.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No