Information card for entry 4070262

Structure parameters

• Formula: C48 H73 B Ir N O P2
• Calculated formula: C48 H73 B Ir N O P2
• SMILES: [IrH2]12([P](CC[NH]2CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)=C1OCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Facile Double C−H Activation of Tetrahydrofuran by an Iridium PNP Pincer Complex
• Authors of publication: Meiners, Jenni; Friedrich, Anja; Herdtweck, Eberhardt; Schneider, Sven
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6331
• a: 16.082 ± 0.0012 Å
• b: 16.5792 ± 0.0013 Å
• c: 19.2566 ± 0.0014 Å
• α: 75.202 ± 0.003°
• β: 88.153 ± 0.003°
• γ: 84.312 ± 0.003°
• Cell volume: 4939.5 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No