Information card for entry 1569117

Structure parameters

• Formula: C34 H28 N2 O10
• Calculated formula: C34 H28 N2 O10
• SMILES: [C@H]1([C@H](C2(OCCO2)c2ccccc2[C@H]1c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1)COC(=O)c1ccc(N(=O)=O)cc1.[C@@H]1([C@@H](C2(OCCO2)c2ccccc2[C@@H]1c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1)COC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Catalytic generation of <i>ortho</i>-quinone dimethides <i>via</i> donor/donor rhodium carbenes.
• Authors of publication: Gao, Mingchun; Ruiz, Jose M.; Jimenez, Emily; Lo, Anna; Laconsay, Croix J.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6443 - 6448
• a: 11.3403 ± 0.0004 Å
• b: 11.8742 ± 0.0004 Å
• c: 12.8266 ± 0.0005 Å
• α: 75.401 ± 0.0015°
• β: 71.361 ± 0.0015°
• γ: 62.6841 ± 0.0013°
• Cell volume: 1442.67 ± 0.09 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No