Information card for entry 7001025

Structure parameters

• Formula: C48 H52 Cu6 N32 O24 S4
• Calculated formula: C48 H28 Cu6 N32 O24 S4
• SMILES: [n]12[Cu]345OC(=O)c6ccc7C(=O)N8[Cu]9(N(C(=O)c%10ccc%11[n]([n]9%10)[Cu]9([n]%10ccncc%10C(N)=[N]89)(OC%11=O)[N]#CS[Cu]89%10[n]%11ccncc%11C(N)=[N]8N8C(=O)c%11ccc%12[n]%13[n]%11[Cu]%118(N(C(=O)c8ccc(C(=O)O9)[n]%10[n]%118)[N]8=C(c9[n](ccnc9)[Cu]%138(OC%12=O)[N]#CS5)N)N=C=S)[N]4=C(c2cncc1)N)([n]7[n]36)N=C=S.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Ligand directed self-assembly vs. metal ion coordination algorithm—when does the ligand or the metal take control?
• Authors of publication: Shuvaev, Konstantin V.; Abedin, Tareque S. M.; McClary, Corey A.; Dawe, Louise N.; Collins, Julie L.; Thompson, Laurence K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 2926 - 2939
• a: 9.8087 ± 0.0017 Å
• b: 12.416 ± 0.003 Å
• c: 15.647 ± 0.003 Å
• α: 110.687 ± 0.005°
• β: 90.754 ± 0.004°
• γ: 91.055 ± 0.004°
• Cell volume: 1782 ± 0.6 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No