Information card for entry 1546853

Structure parameters

• Formula: C33 H25 F6 Ir N7 P
• Calculated formula: C33 H25 F6 Ir N7 P
• SMILES: c12c3ccc4ccccc4[n]3[Ir]34(c5c(c6cccc[n]36)cccc5)(c3c(c5cccc[n]45)cccc3)[n]1nn(C)n2.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.4719 ± 0.0005 Å
• b: 18.6483 ± 0.001 Å
• c: 41.05 ± 0.002 Å
• α: 90°
• β: 93.604 ± 0.004°
• γ: 90°
• Cell volume: 6472.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1711
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No