Information card for entry 7060301

Structure parameters

• Formula: C12 H13 N5 O3
• Calculated formula: C12 H13 N5 O3
• SMILES: c1(c(cccc1)O)/N=N/C1C(=O)N(C)C(=O)N(C)C=1N
• Title of publication: Tetranuclear copper(ii) cubane complexes derived from self-assembled 1,3-dimethyl-5-(o-phenolate-azo)-6-aminouracil: structures, non-covalent interactions and magnetic property
• Authors of publication: Nandi, Nishithendu Bikash; Purkayastha, Atanu; Roy, Shaktibrata; Kłak, Julia; Ganguly, Rakesh; Alkorta, Ibon; Misra, Tarun Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2742 - 2753
• a: 5.8247 ± 0.0002 Å
• b: 27.5057 ± 0.0008 Å
• c: 14.9858 ± 0.0005 Å
• α: 90°
• β: 90.1504 ± 0.0012°
• γ: 90°
• Cell volume: 2400.9 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No