Information card for entry 7105336

Structure parameters

• Formula: C114 H90 Cu4 N6 O22
• Calculated formula: C108 H76 Cu4 N4 O20
• SMILES: [Cu]1234([Cu]567([O]=C(O1)c1cc(ccc1)C#Cc1cc(ccc1)C#Cc1cc(ccc1)C1=[O][Cu]89%10([Cu](O1)([O]=C(O8)c1cc(C#Cc8cc(C#Cc%11cc(C(=[O]2)O5)ccc%11)ccc8)ccc1)(OC(=[O]9)c1cc(C#Cc2cc(C#Cc5cc(C(O3)=[O]6)ccc5)ccc2)ccc1)([O]=C(O%10)c1cc(C#Cc2cc(C#Cc3cc(C(=[O]4)O7)ccc3)ccc2)ccc1)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C
• Title of publication: Edge-directed [(M2)2L4] tetragonal metal-organic polyhedra decorated using a square paddle-wheel secondary building unit.
• Authors of publication: Prakash, M Jaya; Oh, Minhak; Liu, Xinfang; Han, Kwi Nam; Seong, Gi Hun; Lah, Myoung Soo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 2049 - 2051
• a: 17.475 ± 0.004 Å
• b: 18.723 ± 0.004 Å
• c: 18.789 ± 0.004 Å
• α: 82.05 ± 0.03°
• β: 62.82 ± 0.03°
• γ: 87.67 ± 0.03°
• Cell volume: 5414 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2427
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.72999 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No