Information card for entry 4086755

Structure parameters

• Formula: C40 H76 Cl4 Co2 N8 O4
• Calculated formula: C40 H76 Cl4 Co2 N8 O4
• SMILES: C(#CC(=C(C)C)C#CC#CC(=C(C)C)C#C[Co]123([NH]4CCC[NH]1CC[NH]3CCC[NH]2CC4)Cl)[Co]123([NH]4CCC[NH]1CC[NH]3CCC[NH]2CC4)Cl.OC.OC.[Cl-].OC.OC.[Cl-]
• Title of publication: A Synthetic Approach to Cross-Conjugated Organometallic Complexes Based on geminal-Diethynylethene and CoIII(cyclam)
• Authors of publication: Natoli, Sean N.; Azbell, Tyler J.; Fanwick, Phillip E.; Zeller, Matthias; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3594
• a: 19.1438 ± 0.001 Å
• b: 9.9999 ± 0.0004 Å
• c: 13.7463 ± 0.0005 Å
• α: 90°
• β: 103.304 ± 0.003°
• γ: 90°
• Cell volume: 2560.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0887
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No