Information card for entry 7019538

Structure parameters

• Formula: C44 H40 Cu2 N6 O8 S
• Calculated formula: C44 H40 Cu2 N6 O8 S
• SMILES: [Cu]123([n]4c5ccc6cccc([O]3[Cu]37(OS(=[N]2Cc2c(N1C5=O)cccc2)(=O)c1ccc(C)cc1)Oc1cccc2ccc([n]3c12)c1[n]7cc2c(n1)cccc2)c46)[OH]C.OC.OC
• Title of publication: Structural variety of zinc and copper complexes based on a 2,3-disubstituted 1,2,3,4-tetrahydroquinazoline ligand.
• Authors of publication: Sanmartín-Matalobos, Jesús; Portela-García, Cristina; Martínez-Rodríguez, Luis; González-Bello, Concepción; Lence, Emilio; García-Deibe, Ana M; Fondo, Matilde
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 6998 - 7004
• a: 11.372 ± 0.003 Å
• b: 11.437 ± 0.003 Å
• c: 16.766 ± 0.004 Å
• α: 76.947 ± 0.011°
• β: 84.836 ± 0.012°
• γ: 72.451 ± 0.011°
• Cell volume: 2024.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No