Information card for entry 1547865

Structure parameters

• Formula: C32 H27 Cl3 Ir N3
• Calculated formula: C32 H27 Cl3 Ir N3
• SMILES: [Ir]12(Cl)([n]3ccccc3c3c1cccc3)(c1ccccc1c1[n]2cccc1)C#[N]c1c(C)cccc1C.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: 16.7446 ± 0.0004 Å
• b: 8.57762 ± 0.00018 Å
• c: 21.5557 ± 0.0005 Å
• α: 90°
• β: 112.277 ± 0.003°
• γ: 90°
• Cell volume: 2864.94 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0484
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No