Information card for entry 1551875

Structure parameters

• Formula: C29 H46 Ir N5 P2
• Calculated formula: C29 H46 Ir N5 P2
• SMILES: [Ir]123([P](Nc4nc(nc([n]24)N=P1(C(C)C)C(C)C)c1ccccc1)(C(C)C)C(C)C)[CH]1=[CH]3CCC=CCC1
• Title of publication: A sustainable catalytic pyrrole synthesis
• Authors of publication: Stefan Michlik; Rhett Kempe
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 140 - 144
• a: 19.853 ± 0.0011 Å
• b: 42.232 ± 0.002 Å
• c: 14.782 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12393.7 ± 1.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No