Information card for entry 1547866

Structure parameters

• Formula: C33 H29 Cl3 Ir N3
• Calculated formula: C33 H29 Cl3 Ir N3
• SMILES: [Ir]12(Cl)([n]3ccccc3c3ccccc13)([n]1ccccc1c1ccccc21)C#[N]c1c(cc(cc1C)C)C.ClCCl
• 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: 17.0427 ± 0.0006 Å
• b: 8.6872 ± 0.0003 Å
• c: 21.3383 ± 0.0006 Å
• α: 90°
• β: 109.838 ± 0.004°
• γ: 90°
• Cell volume: 2971.73 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No