Information card for entry 1559196

Structure parameters

• Formula: C32 H52 Cl Ir N O7 P
• Calculated formula: C32 H52 Cl Ir N O7 P
• SMILES: [IrH]123(Cl)[P](Oc4c(ccc(c24)C[N]21CC[O]3CCOCCOCCOCCOCC2)OC)(C(C)C)C(C)C.c1ccccc1
• Title of publication: Decarbonylative Ether Dissection by Iridium Pincer Complexes
• Authors of publication: Yoo, Changho; Dodge, Henry M.; Farquhar, Alexandra; Gardner, Kristen E.; Miller, Alexander James Minden
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 21.5143 ± 0.0008 Å
• b: 11.8302 ± 0.0004 Å
• c: 26.8208 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6826.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No