Information card for entry 7035349

Structure parameters

• Common name: Cu complex
• Formula: C52 H92 Cu2 N4 O24 P8
• Calculated formula: C52 H92 Cu2 N4 O24 P8
• SMILES: c1cccc2c3cccc[n]3[Cu]3([n]12)(OP(=O)(O)CCCCCCCCP(=O)(O)O)OP(=O)(CCCCCCCCP(O)(O)=[O][Cu]1([n]2ccccc2c2cccc[n]12)(OP(=O)(O)CCCCCCCCP(=O)(O)O)OP(=O)(O)CCCCCCCCP(O)(O)=[O]3)O
• Title of publication: Macrocyclic Cu(ii)-organophosphonate building block with room temperature magnetic ordering.
• Authors of publication: Bulut, A.; Zorlu, Y.; Topkaya, R.; Aktaş, B; Doğan, S; Kurt, H.; Yücesan, G
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12526 - 12529
• a: 9.0492 ± 0.0005 Å
• b: 9.6655 ± 0.0005 Å
• c: 21.3503 ± 0.0011 Å
• α: 77.345 ± 0.004°
• β: 78.084 ± 0.004°
• γ: 69.959 ± 0.004°
• Cell volume: 1694.03 ± 0.16 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No