Information card for entry 1558261

Structure parameters

• Formula: C38 H35 Co N4 O4
• Calculated formula: C38 H35 Co N4 O4
• SMILES: [Co]123([OH2])([n]4c5c(ccc4)cccc5N2C(=O)c2ccccc2C)N(C(=O)c2c(C)cccc32)c2c3[n]1cccc3ccc2.O1CCCC1
• 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: 14.5135 ± 0.0005 Å
• b: 16.2562 ± 0.0004 Å
• c: 17.4421 ± 0.0008 Å
• α: 87.763 ± 0.003°
• β: 69.624 ± 0.004°
• γ: 70.719 ± 0.003°
• Cell volume: 3627.9 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1157
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No