Information card for entry 4124188

Structure parameters

• Formula: C31 H33 Cl N2 O2
• Calculated formula: C31 H33 Cl N2 O2
• SMILES: n12[n+]3c(cc1)c(c(c1c3c(ccc1)c(c2c1ccccc1)c1ccccc1)CCC)CCC.[Cl-].O.O
• Title of publication: Experimental and DFT Studies Explain Solvent Control of C-H Activation and Product Selectivity in the Rh(III)-Catalyzed Formation of Neutral and Cationic Heterocycles.
• Authors of publication: Davies, David L.; Ellul, Charles E.; Macgregor, Stuart A.; McMullin, Claire L.; Singh, Kuldip
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9659 - 9669
• a: 7.7498 ± 0.0015 Å
• b: 12.172 ± 0.002 Å
• c: 14.327 ± 0.003 Å
• α: 82.598 ± 0.004°
• β: 85.466 ± 0.004°
• γ: 89.091 ± 0.004°
• Cell volume: 1336 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No