Information card for entry 4078114

Structure parameters

• Formula: C25 H38 P2
• Calculated formula: C25 H38 P2
• SMILES: P(c1ccccc1Cc1ccccc1P(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: β-Elimination-Immune PCcarbeneP Iridium Complexes via Double C–H Activation: Ligand–Metal Cooperation in Hydrogen Activation
• Authors of publication: Burford, Richard J.; Piers, Warren E.; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 2949
• a: 12.779 ± 0.0005 Å
• b: 13.5488 ± 0.0004 Å
• c: 14.6215 ± 0.0006 Å
• α: 77.687 ± 0.002°
• β: 82.317 ± 0.002°
• γ: 89.368 ± 0.002°
• Cell volume: 2450.73 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No