Information card for entry 1546855

Structure parameters

• Formula: C38 H31 Ir N10
• Calculated formula: C38 H31 Ir N10
• SMILES: [Ir]123(n4nnnc4c4[n]1c1c(cc4)cccc1)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.N#CC.N#CC.N#CC
• 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: 10.1798 ± 0.0007 Å
• b: 21.5492 ± 0.0015 Å
• c: 15.7661 ± 0.0011 Å
• α: 90°
• β: 98.325 ± 0.002°
• γ: 90°
• Cell volume: 3422.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0266
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No