Information card for entry 1558259

Structure parameters

• Formula: C34 H26 Co N4 O2
• Calculated formula: C34 H26 Co N4 O2
• SMILES: [Co]12(N(C(=O)c3ccccc3C)c3c4[n]1cccc4ccc3)[n]1c3c(cccc3N2C(=O)c2c(cccc2)C)ccc1
• Title of publication: Mechanistic details of the cobalt-mediated dehydrogenative dimerization of aminoquinoline-directed benzamides.
• Authors of publication: Xu, Li-Ping; Liu, Elaine E. L.-N.; Bacsa, John; MacBeth, Cora E.; Musaev, Djamaladdin G.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 6085 - 6096
• a: 15.1904 ± 0.0002 Å
• b: 15.2935 ± 0.0003 Å
• c: 23.3304 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5419.99 ± 0.16 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No