Information card for entry 4504951

Structure parameters

• Common name: Ni_cube
• Formula: C456 H408 N48 Ni6 O12
• Calculated formula: C456 H408 N48 Ni6 O12
• SMILES: c1cc2cc[n]1[Ni]13([OH2])([OH2])[n]4ccc(cc4)c4c(C)c(c(C)c(c4C)c4c(c(c(c(c5cc[n](cc5)[Ni]56([n]7ccc(cc7)c7c(C)c(c(C)c(c7C)c7c(c(c(c(c8cc[n](cc8)[Ni]8([n]9ccc(cc9)c9c(C)c(c(C)c(c%10c(c(c(c(c%11cc[n]3cc%11)c%10C)C)c3ccncc3)C)c9C)c3ccncc3)([n]3ccc(cc3)c3c(C)c(c(C)c(c9c(c(c(c(c%10cc[n](cc%10)[Ni]%10([n]%11ccc(cc%11)c%11c(C)c(c(C)c(c%11C)c%11c(c(c(c(c%12cc[n]6cc%12)c%11C)C)c6ccncc6)C)c6ccncc6)([n]6ccc(cc6)c6c(C)c(c(C)c(c6C)c6c(c(c(c(c%11cc[n](cc%11)[Ni]([n]%11ccc(cc%11)c%11c(C)c(c(C)c(c%11C)c%11c(c(c(c(c%12cc[n](cc%12)[Ni]([n]%12ccc(cc%12)c%12c(C)c(c(C)c(c%12C)c%12c(c(c(c(c%13cc[n]%10cc%13)c%12C)C)c%10ccncc%10)C)c%10ccncc%10)([OH2])([OH2])([n]%10ccc(cc%10)c%10c(C)c(c(C)c(c%12c(c(c(c(c%13cc[n]1cc%13)c%12C)C)c1ccncc1)C)c%10C)c1ccncc1)[n]1ccc(cc1)c1c(C)c(c(C)c(c%10c(c(c(c(c%12cc[n]5cc%12)c%10C)C)c5ccncc5)C)c1C)c1ccncc1)c%11C)C)c1ccncc1)C)c1ccncc1)([n]1ccc(cc1)c1c(C)c(c(C)c(c1C)c1c(c(c(c(c5cc[n]8cc5)c1C)C)c1ccncc1)C)c1ccncc1)([OH2])([OH2])[n]1ccc(cc1)c1c(C)c(c(C)c(c5c(c(c(c2c5C)C)c2ccncc2)C)c1C)c1ccncc1)c6C)C)c1ccncc1)C)c1ccncc1)([OH2])[OH2])c9C)C)c1ccncc1)C)c3C)c1ccncc1)([OH2])[OH2])c7C)C)c1ccncc1)C)c1ccncc1)([OH2])[OH2])c4C)C)c1ccncc1)C)c1ccncc1
• 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: 32.2839 ± 0.001 Å
• b: 32.2839 ± 0.001 Å
• c: 32.2839 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 33647.9 ± 1.8 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: 0.144
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.682
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No