Information card for entry 7052811

Structure parameters

• Formula: C33 H49 Ir N2 O2 P2
• Calculated formula: C33 H49 Ir N2 O2 P2
• SMILES: C(C)(C)(C)[P]1(C(C)(C)C)Oc2c(c3ccccc3)nc(c3ccccc3)c3[n]2[Ir]1(C)[P](C(C)(C)C)(C(C)(C)C)O3
• Title of publication: The quest for stable σ-methane complexes: computational and experimental studies
• Authors of publication: Walter, Marc D.; White, Peter S.; Schauer, Cynthia K.; Brookhart, Maurice
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2884
• a: 11.1882 ± 0.0003 Å
• b: 12.8593 ± 0.0003 Å
• c: 23.246 ± 0.0006 Å
• α: 90°
• β: 94.891 ± 0.001°
• γ: 90°
• Cell volume: 3332.28 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No