Information card for entry 4120519

Structure parameters

• Formula: C24 H28 Cl N4 Rh
• Calculated formula: C24 H28 Cl N4 Rh
• SMILES: c12[n](cnc3c1ncn3C(C)C)[Rh]1345(c6c2cccc6)(Cl)[c]2([c]1([c]3([c]4([c]52C)C)C)C)C
• Title of publication: Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group.
• Authors of publication: Kim, Hyun Jin; Ajitha, Manjaly J.; Lee, Yongjae; Ryu, Jaeyune; Kim, Jin; Lee, Yunho; Jung, Yousung; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 3
• Pages of publication: 1132 - 1140
• a: 13.2892 ± 0.0012 Å
• b: 18.1896 ± 0.0017 Å
• c: 18.2801 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4418.8 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No