Information card for entry 7707729

Structure parameters

• Formula: C31 H37 Co3 N6 O26.5 S0.5
• Calculated formula: C31 H37 Co3 N6 O26.5 S0.5
• SMILES: [Co]12345OC(=O)C(Nc6cc(NC7=[O][Co]89(OC(=O)C(Nc%10cc(NC(=[O]4)C(=O)O2)ccc%10)=[O]8)(OC(=O)C(Nc2cc(NC(=[O]3)C(=O)O1)ccc2)=[O]9)OC7=O)ccc6)=[O]5.[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O=S(C)C.O
• Title of publication: Building-up host-guest helicate motifs and chains: a magneto-structural study of new field-induced cobalt-based single-ion magnets.
• Authors of publication: de Campos, Nathália R; Simosono, Cintia A.; Landre Rosa, Iara M.; da Silva, Rafaela M. R.; Doriguetto, Antônio C; do Pim, Walace D.; Gomes Simões, Tatiana R; Valdo, Ana Karoline S. M.; Martins, Felipe T.; Sarmiento, Charlie V.; Nunes, Wallace C.; Guedes, Guilherme P.; Pedroso, Emerson F.; Pereira, Cynthia L. M.; Stumpf, Humberto O.; Lloret, Francesc; Julve, Miguel; Marinho, Maria Vanda
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 31
• Pages of publication: 10707 - 10728
• a: 17.558 ± 0.0007 Å
• b: 17.5972 ± 0.0006 Å
• c: 18.1414 ± 0.0007 Å
• α: 90°
• β: 117.958 ± 0.002°
• γ: 90°
• Cell volume: 4951 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No