Information card for entry 7708165

Structure parameters

• Formula: C20 H14 O4
• Calculated formula: C20 H14 O4
• SMILES: O(C)C(=O)c1ccc(C#CC#Cc2ccc(C(=O)OC)cc2)cc1
• Title of publication: Field-induced single-ion magnets exhibiting tri-axial anisotropy in a 1D Co(ii) coordination polymer with a rigid ligand 4,4′-(buta-1,3-diyne-1,4-diyl)dibenzoate
• Authors of publication: Matos, Catiúcia R. M. O.; Sarmiento, Charlie V.; C. Silva, Henrique; Ferreira, Glaucio B.; Guedes, Guilherme P.; Nunes, Wallace C.; Ronconi, Célia M.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 7.0604 ± 0.0004 Å
• b: 10.6647 ± 0.0007 Å
• c: 11.8334 ± 0.0007 Å
• α: 75.773 ± 0.003°
• β: 73.159 ± 0.002°
• γ: 74.351 ± 0.003°
• Cell volume: 807.5 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No