Information card for entry 4086753

Structure parameters

• Formula: C31.5 H68 Cl4 Co2 N8 O3.5
• Calculated formula: C31.5 H68 Cl4 Co2 N8 O3.5
• SMILES: [Co]123(Cl)([NH]4CC[NH]2CCC[NH]3CC[NH]1CCC4)C#CC(=C(C)C)C#C[Co]123(Cl)[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.[Cl-].[Cl-].OC.OC.OC.OC
• 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: 14.1272 ± 0.0003 Å
• b: 15.6818 ± 0.0004 Å
• c: 19.7114 ± 0.0005 Å
• α: 88.28 ± 0.001°
• β: 77.085 ± 0.001°
• γ: 87.828 ± 0.001°
• Cell volume: 4252.29 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No