Information card for entry 7007316

Structure parameters

• Formula: C40 H60 Cl6 Co3 N12
• Calculated formula: C40 H60 Cl6 Co3 N12
• SMILES: C1CC[N]2(CCC[N]3([Co]42(Cl)[n]2c(C3)cccc2C[N]14CCC#N)CCC#N)C.Cl[Co](Cl)([Cl-])[Cl-].C1CC[N]2(CCC[N]3(Cc4cccc5C[N]1([Co]23(Cl)[n]45)CCC#N)CCC#N)C
• Title of publication: Bis- and tris-(3-aminopropyl) derivatives of 14-membered tetraazamacrocycles containing pyridine: synthesis, protonation and complexation studies.
• Authors of publication: Guerra, Krassimira P.; Delgado, Rita; Drew, Michael G. B.; Félix, Vítor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 34
• Pages of publication: 4124 - 4133
• a: 30.071 ± 0.033 Å
• b: 10.042 ± 0.012 Å
• c: 16.331 ± 0.018 Å
• α: 90°
• β: 97.39 ± 0.01°
• γ: 90°
• Cell volume: 4891 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1728
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No