Information card for entry 1543293

Structure parameters

• Formula: C22 H38 Cl Ir O3 P2
• Calculated formula: C22 H38 Cl Ir O3 P2
• SMILES: [Ir]123(Cl)[P](Oc4cc(O)cc(O[P]1(C(C)(C2)C)C(C)(C)C)c34)(C(C)(C)C)C(C)(C)C
• Title of publication: A metal‒organic framework immobilised iridium pincer complex
• Authors of publication: Rimoldi, Martino; Nakamura, Akitake; Vermeulen, Nicolaas A.; Henkelis, James J.; Blackburn, Anthea K.; Hupp, Joseph T.; Stoddart, J. Fraser; Farha, Omar K.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 4980
• a: 9.8099 ± 0.0003 Å
• b: 20.1079 ± 0.0005 Å
• c: 13.9635 ± 0.0004 Å
• α: 90°
• β: 106.852 ± 0.002°
• γ: 90°
• Cell volume: 2636.11 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No