Information card for entry 7113463

Structure parameters

• Formula: C16 H13 N2 O Rh
• Calculated formula: C16 H13 N2 O Rh
• SMILES: [Rh]12345([n]6ccccc6C(=[O]1)c1ncccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Dipyridylketone binding and subsequent C‒C bond insertion reactions at cyclopentadienylrhodium
• Authors of publication: Godard, Cyril; Duckett, Simon B.; Parsons, Simon; Perutz, Robin N.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 2332 - 2333
• a: 12.0676 ± 0.0012 Å
• b: 5.5804 ± 0.0006 Å
• c: 19.407 ± 0.002 Å
• α: 90 ± 0.0015°
• β: 100.591 ± 0.0015°
• γ: 90 ± 0.0013°
• Cell volume: 1284.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104799
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No