Information card for entry 4508518

Structure parameters

• Formula: C60 H40 Cu4 N24 O4
• Calculated formula: C60 H40 Cu4 N24 O4
• SMILES: c1cccc2[n]1[Cu]134n5c2cc2C(=O)N6N=Cc7[n](cccc7)[Cu]76([n]6ccccc6c6cc8C(=O)N9N=Cc%10[n](cccc%10)[Cu]%109([n]9ccccc9c9cc%11C(=O)N%12N=Cc%13[n](cccc%13)[Cu]%13%12([n]%12ccccc%12c%12cc(C(=O)N3N=Cc3[n]4cccc3)[n]1n%13%12)[n]%11n%109)[n]8n76)[n]52
• Title of publication: Metal-Directed Formation of Molecular Helix, Cage, and Grid Using an Asymmetric Pyridine-Pyrazole Based Bis-Chelating Ligand and Properties
• Authors of publication: Bala, Sukhen; Goswami, Arijit; Sengupta, Satirtha; Ganguly, Sumi; Bhattacharya, Sudeshna; Khanra, Sumit; Mondal, Raju
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 5068
• a: 12.9399 ± 0.0003 Å
• b: 12.9399 ± 0.0003 Å
• c: 16.4208 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2749.52 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No