Information card for entry 7026079

Structure parameters

• Formula: C165 H131 Cu6 N7 O36
• Calculated formula: C150 H86 Cu6 N2 O30
• SMILES: [Cu]1234([Cu]567([O]=C(O1)c1cc(ccc1)C#Cc1ccc(cc1)C#Cc1cc(ccc1)C1=[O][Cu]89%10([Cu]%11(O1)([O]=C(O8)c1cc(C#Cc8ccc(C#Cc%12cc(C(=[O]2)O5)ccc%12)cc8)ccc1)(OC(=[O]9)c1cc(ccc1)C#Cc1ccc(cc1)C#Cc1cc(ccc1)C1=[O][Cu]258([Cu](O1)([O]=C(O2)c1cc(C#Cc2ccc(C#Cc9cc(C(=[O]%10)O%11)ccc9)cc2)ccc1)(OC(=[O]5)c1cc(C#Cc2ccc(C#Cc5cc(C(=[O]3)O6)ccc5)cc2)ccc1)([O]=C(O8)c1cc(C#Cc2ccc(C#Cc3cc(C(O4)=[O]7)ccc3)cc2)ccc1)[OH2])[OH2])[O]=CN(C)C)[OH2])[OH2])[O]=CN(C)C
• Title of publication: A double-walled triangular metal-organic macrocycle based on a [Cu(2)(COO)(4)] square paddle-wheel secondary building unit.
• Authors of publication: Song, Xiaokai; Liu, Xinfang; Oh, Minhak; Lah, Myoung Soo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 27
• Pages of publication: 6178 - 6180
• a: 11.499 ± 0.002 Å
• b: 31.249 ± 0.006 Å
• c: 33.737 ± 0.007 Å
• α: 70.32 ± 0.03°
• β: 86.31 ± 0.03°
• γ: 84.32 ± 0.03°
• Cell volume: 11352 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.3199
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No