Information card for entry 4508519

Structure parameters

• Formula: C17 H15 N7 O
• Calculated formula: C17 H15 N7 O
• SMILES: O=C(N/N=C/c1ncccc1)c1n[nH]c(c2ncccc2)c1.C(#N)C
• 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: 5.3664 ± 0.0012 Å
• b: 10.819 ± 0.003 Å
• c: 14.774 ± 0.003 Å
• α: 110.777 ± 0.009°
• β: 95.364 ± 0.009°
• γ: 92.319 ± 0.009°
• Cell volume: 796 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No