Information card for entry 7040209

Structure parameters

• Formula: C21 H39 Cl N O2 P2 Rh
• Calculated formula: C21 H39 Cl N O2 P2 Rh
• SMILES: [Rh]12(Cl)[n]3c(cccc3O[P]1(C(C)(C)C)C(C)(C)C)O[P]2(C(C)(C)C)C(C)(C)C
• Title of publication: Ligand K-edge XAS, DFT, and TDDFT analysis of pincer linker variations in Rh(i) PNP complexes: reactivity insights from electronic structure.
• Authors of publication: Lee, Kyounghoon; Wei, Haochuan; Blake, Anastasia V.; Donahue, Courtney M.; Keith, Jason M.; Daly, Scott R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9774 - 9785
• a: 8.3122 ± 0.0008 Å
• b: 12.1619 ± 0.0012 Å
• c: 13.3122 ± 0.0013 Å
• α: 100.073 ± 0.005°
• β: 96.132 ± 0.005°
• γ: 104.518 ± 0.005°
• Cell volume: 1266.6 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No