Information card for entry 4504950

Structure parameters

• Common name: Cu_cube
• Formula: C480 H408 Cu6 N48 O192.08
• Calculated formula: C480 H408 Cu6 N48 O192
• SMILES: c1cc2cc[n]1[Cu]13([OH2])[n]4ccc(cc4)c4c(C)c(c5c(c(c6cc[n](cc6)[Cu]67([n]8ccc(cc8)c8c(C)c(c9c(c(c%10cc[n](cc%10)[Cu]%10%11([n]%12ccc(cc%12)c%12c(C)c(c%13c(c(c%14cc[n](cc%14)[Cu]([n]%14ccc(cc%14)c%14c(C)c(c%15c(c2c(c(c%15C)c2ccncc2)C)C)c(C)c(c%14C)c2ccncc2)([OH2])([n]2ccc(cc2)c2c(C)c(c%14c(c(c%15cc[n](cc%15)[Cu]([n]%15ccc(cc%15)c%15c(C)c(c(C)c(c%15C)c%15ccncc%15)c%15c(c(c%16cc[n]1cc%16)c(c(c%15C)c1ccncc1)C)C)([OH2])([n]1ccc(cc1)c1c(C)c(c%15c(c(c%16cc[n]6cc%16)c(c(c%15C)c6ccncc6)C)C)c(C)c(c1C)c1ccncc1)[n]1ccc(cc1)c1c(C)c(c6c(c(c%15cc[n]%11cc%15)c(c(c6C)c6ccncc6)C)C)c(C)c(c1C)c1ccncc1)c(c(c%14C)c1ccncc1)C)C)c(C)c(c2C)c1ccncc1)[n]1ccc(cc1)c1c(C)c(c2c(c(c6cc[n](cc6)[Cu]([n]6ccc(cc6)c6c(C)c(c%11c(c(c%14cc[n]%10cc%14)c(c(c%11C)c%10ccncc%10)C)C)c(C)c(c6C)c6ccncc6)([n]6ccc(cc6)c6c(C)c(c%10c(c(c%11cc[n]3cc%11)c(c(c%10C)c3ccncc3)C)C)c(C)c(c6C)c3ccncc3)([n]3ccc(cc3)c3c(C)c(c6c(c(c%10cc[n]7cc%10)c(c(c6C)c6ccncc6)C)C)c(C)c(c3C)c3ccncc3)[OH2])c(c(c2C)c2ccncc2)C)C)c(C)c(c1C)c1ccncc1)c(c(c%13C)c1ccncc1)C)C)c(C)c(c%12C)c1ccncc1)[OH2])c(c(c9C)c1ccncc1)C)C)c(C)c(c8C)c1ccncc1)[OH2])c(c(c5C)c1ccncc1)C)C)c(C)c(c4C)c1ccncc1.O.CO.O.O.O.O.O.O.O.O.O.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Self-Assembly of a Unique Extended-Tetrahedral 3,3‘,5,5‘-Tetrakis(4-pyridyl)bimesityl Ligand into Discrete Supramolecular Cubes by Face-Directed Metal Coordination
• Authors of publication: Natarajan, Ramalingam; Savitha, Govardhan; Moorthy, Jarugu Narasimha
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 69
• a: 32.066 ± 0.0003 Å
• b: 32.066 ± 0.0003 Å
• c: 32.066 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32971.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n :2
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.1844
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.394
• Weighted residual factors for all reflections included in the refinement: 0.4173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No