Information card for entry 4104137

Structure parameters

• Formula: C60 H80 Cu4 N8 O26
• Calculated formula: C60 H80 Cu4 N8 O26
• SMILES: C12=[O][Cu]34([N](C)(C)CC[N]3(C)C)(O1)OC(=[O]4)c1cc(cc(C3=[O][Cu]45(OC(=[O]5)c5cc(cc(C6=[O][Cu]78([O]=C(c9cc(cc(C%10=[O][Cu]%11%12([O]=C(c%13cc(cc2c%13)C(=O)O)O%11)([N](C)(C)CC[N]%12(C)C)O%10)c9)C(=O)O)O7)([N](C)(C)CC[N]8(C)C)O6)c5)C(=O)O)([N](C)(C)CC[N]4(C)C)O3)c1)C(=O)O.O.O
• Title of publication: Constructing Robust Channel Structures by Packing Metallacalixarenes: Reversible Single-Crystal-to-Single-Crystal Dehydration
• Authors of publication: Cristian D. Ene; Augustin M. Madalan; Catalin Maxim; Bogdan Jurca; Narcis Avarvari; Marius Andruh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4586 - 4587
• a: 17.3377 ± 0.0006 Å
• b: 17.3377 ± 0.0006 Å
• c: 14.7455 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4432.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 104
• Hermann-Mauguin space group symbol: P 4 n c
• Hall space group symbol: P 4 -2n
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No