Information card for entry 1558260

Structure parameters

• Formula: C34 H24 Co N4 O2
• Calculated formula: C34 H24 Co N4 O2
• SMILES: [Co]123[n]4c5c(N3C(=O)c3c(C)cccc3c3c(C(=O)N2c2c6[n]1cccc6ccc2)c(C)ccc3)cccc5ccc4
• 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: 11.1539 ± 0.0003 Å
• b: 16.6946 ± 0.0004 Å
• c: 14.6989 ± 0.0003 Å
• α: 90°
• β: 99.257 ± 0.002°
• γ: 90°
• Cell volume: 2701.43 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No