Information card for entry 7714084

Structure parameters

• Formula: C19 H23 Co I2 N2
• Calculated formula: C19 H23 Co I2 N2
• SMILES: I[Co]12345([n]6c7c(cccc7[NH2]1)ccc6)[c]1([c]4([c]3([c]5([c]21C)C)C)C)C.[I-]
• Title of publication: Hydrogenation and Dehydrogenation of N-Heterocycles Under Cp*Co(III)-Catalysis
• Authors of publication: Dahiya, Pardeep; Garg, Nidhi; Poli, Rinaldo; Sundararaju, Basker
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 14.4152 ± 0.0003 Å
• b: 9.136 ± 0.0002 Å
• c: 15.1178 ± 0.0003 Å
• α: 90°
• β: 92.25 ± 0.001°
• γ: 90°
• Cell volume: 1989.44 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No