Information card for entry 1547864

Structure parameters

• Formula: C43 H38 F3 Ir N4 O3 S
• Calculated formula: C43 H38 F3 Ir N4 O3 S
• SMILES: [Ir]12([n]3ccccc3c3ccccc13)([n]1c(c3c2cccc3)cccc1)(C#[N]c1c(cc(cc1C)C)C)C#[N]c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Iridium(III)-catalysed cross-linking of polysiloxanes leading to the thermally resistant luminescent silicone rubbers
• Authors of publication: Islamova, Regina M. M; Dobrynin, Mikhail V.; Vlasov, Andrey V.; Eremina, Anzhelika A.; Kinzhalov, Mikhail A.; Kolesnikov, Ilya E.; Zolotarev, Andrei; Masloborodova, Eleonora A.; Luzyanin, Konstantin
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2017
• a: 9.7977 ± 0.0002 Å
• b: 32.2237 ± 0.0006 Å
• c: 12.8805 ± 0.0003 Å
• α: 90°
• β: 110.07 ± 0.003°
• γ: 90°
• Cell volume: 3819.66 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No