Information card for entry 4088888

Structure parameters

• Formula: C39 H28 Cl3 N3 O
• Calculated formula: C39 H28 Cl3 N3 O
• SMILES: c12c(c(c3c(ccnc3)n1cc1c(c(cc[n+]21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.[Cl-].O
• Title of publication: Rhodium(III)-Catalyzed Nonaromatic sp2 C‒H Activation/Annulation Using NHC as a Directing and Functionalizable Group
• Authors of publication: Thenarukandiyil, Ranjeesh; Thrikkykkal, Hridya; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3007
• a: 8.6492 ± 0.0001 Å
• b: 14.5632 ± 0.0002 Å
• c: 14.5731 ± 0.0002 Å
• α: 63.439 ± 0.001°
• β: 73.677 ± 0.001°
• γ: 88.306 ± 0.001°
• Cell volume: 1565.81 ± 0.04 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No