Information card for entry 7052648

Structure parameters

• Formula: C145 H109 Co8 N25 O14
• Calculated formula: C145 H107 Co8 N25 O14
• SMILES: [Co]123(Oc4ccccc4c4n2[n]2[Co]56[O]=C(O[Co]7(O5)n5[n]8[Co]9(Oc%10c(c8cc5c5cccc(c2c4)c5)cccc%10)(Oc2c(c4[n]9n7c(c5cccc(c7[n]6n3c(c3c(O1)cccc3)c7)c5)c4)cccc2)([n]1ccccc1)[n]1ccccc1)C)([n]1ccccc1)[n]1ccccc1.n1ccccc1
• Title of publication: Molecular [Co(iii)Co(ii)] ×2 assemblies of a new bis-phenol/pyrazolyl ligand
• Authors of publication: Craig, Gavin A.; Costa, José Sánchez; Aguilà, David; Barrios, Leoní A.; Roubeau, Olivier; Teat, Simon J.; Aromí, Guillem
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 1202
• a: 16.133 ± 0.003 Å
• b: 23.373 ± 0.005 Å
• c: 23.517 ± 0.005 Å
• α: 88.14 ± 0.03°
• β: 76.5 ± 0.03°
• γ: 80.03 ± 0.03°
• Cell volume: 8492 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1792
• Residual factor for significantly intense reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.4118
• Weighted residual factors for all reflections included in the refinement: 0.4437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.741
• Diffraction radiation wavelength: 0.7383 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No