Information card for entry 4082836

Structure parameters

• Formula: C44 H74 Cl2 Co2 N8 O4
• Calculated formula: C44 H74 Cl2 Co2 N8 O4
• SMILES: C(#Cc1ccccc1)[Co]123(C#CC#C[Co]456(C#Cc7ccccc7)[NH]7CC[NH]6CCC[NH]5CC[NH]4CCC7)[NH]4CCC[NH]1CC[NH]2CCC[NH]3CC4.OC.OC.[Cl-].OC.OC.[Cl-]
• Title of publication: Unsymmetric Mononuclear and Bridged Dinuclear CoIII(cyclam) Acetylides
• Authors of publication: Cook, Timothy D.; Fanwick, Phillip E.; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4621
• a: 11.9897 ± 0.001 Å
• b: 11.1484 ± 0.0008 Å
• c: 18.9252 ± 0.0017 Å
• α: 90°
• β: 98.07 ± 0.007°
• γ: 90°
• Cell volume: 2504.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No