Information card for entry 7009491

Structure parameters

• Formula: C107 H155 Co6 N52 Na O18 S9
• Calculated formula: C107 H155 Co6 N52 Na O18 S9
• SMILES: C1(=[O][Co]2345Oc6nc(N(CC)CC)nc7Sc8nc(N(CC)CC)nc9O[Co]%10%11([OH2])([OH2])[O]=c%12nc(N(CC)CC)nc%13Sc%14[n](c(O2)nc(N(CC)CC)n%14)[Co](O(C(=O)c2ccccc2)[Na]2%14%15([O]=c%16[nH]c(N(CC)CC)nc%17S[Co]%18%19([n]%20c([nH]c(nc%20S%18)N(CC)CC)[O]%102)(Sc2nc(N(CC)CC)[nH]c(=[O]%14)[n]%192)[n]%16%17)[O]%11c2[nH]c(nc(n2)N(CC)CC)S[Co]2%10([n]%11c(nc([nH]c%11=[O]%15)N(CC)CC)S2)([n]2c(S%10)nc(N(CC)CC)[nH]c2=[O]4)Sc2[nH]c(=[O]3)nc(N(CC)CC)n2)([n]%12%13)[O]5[Co](O1)([n]89)[n]67)c1ccccc1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N
• Title of publication: Inter-ligand reactions: in situ formation of new polydentate ligands
• Authors of publication: Coxall, Robert A.; Harris, Steven G.; Henderson, David K.; Parsons, Simon; Tasker, Peter A.; Winpenny, Richard E. P.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2349
• a: 19.6882 ± 0.0008 Å
• b: 19.7229 ± 0.0008 Å
• c: 39.7227 ± 0.0018 Å
• α: 90°
• β: 94.844 ± 0.002°
• γ: 90°
• Cell volume: 15369.6 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.2824
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.3073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No