Information card for entry 4513771

Structure parameters

• Formula: C28 H28 Cl2 F6 N3 P
• Calculated formula: C28 H28 Cl2 F6 N3 P
• SMILES: c12c(c(c3c([n+]2ccn1C)nc(cc3)C(C)(C)C)c1ccccc1)c1ccccc1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Switching of “Rollover Pathway” in Rhodium(III)-Catalyzed C–H Activation of Chelating Molecules
• Authors of publication: Ghorai, Debasish; Dutta, Champak; Choudhury, Joyanta
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Pages of publication: 709
• a: 9.3435 ± 0.0007 Å
• b: 25.7949 ± 0.0017 Å
• c: 12.1804 ± 0.0009 Å
• α: 90°
• β: 95.655 ± 0.005°
• γ: 90°
• Cell volume: 2921.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.2232
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2649
• Weighted residual factors for all reflections included in the refinement: 0.3817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No