Information card for entry 7024344

Structure parameters

• Formula: C67 H78 Co4 F6 N24 O15 S2
• Calculated formula: C62 H56 Co4 F6 N24 O10 S2
• SMILES: c1[n]2[Co]3456[N](=C(c2ccc1)C)N=C1N=N2[Co]78([O]51)([n]1c(C=2C)cccc1)N1[N]2=C(c5[n](cccc5)[Co]592([n]2ccccc2C(C)=[N]5N=C2N=N5=C(C)c%10[n](cccc%10)[Co]%10%115(N([N]4=C(c4[n]3cccc4)C)C(O6)=N[N]%10=C(C)c3cccc[n]%113)[O]92)OC1=N[N]7=C(C)c1cccc[n]81)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Formation of unusual molecular rectangles and squares containing low spin and high spin Co(ii) and Fe(ii) centers
• Authors of publication: Shuvaev, Konstantin V.; Dawe, Louise N.; Thompson, Laurence K.
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4768
• a: 25.23 ± 0.009 Å
• b: 11.985 ± 0.004 Å
• c: 27.967 ± 0.01 Å
• α: 90°
• β: 103.532 ± 0.007°
• γ: 90°
• Cell volume: 8222 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No