Information card for entry 4500909

Structure parameters

• Formula: C9 H13 Cu N3 O5
• Calculated formula: C9 H13 Cu N3 O5
• Title of publication: Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair···π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic acid, M = Cu(II), Ni(II)]
• Authors of publication: Seth, Saikat Kumar; Saha, Indranil; Estarellas, Carolina; Frontera, Antonio; Kar, Tanusree; Mukhopadhyay, Subrata
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 3250
• a: 5.955 ± 0.004 Å
• b: 9.929 ± 0.009 Å
• c: 19.717 ± 0.005 Å
• α: 90°
• β: 95.841 ± 0.005°
• γ: 90°
• Cell volume: 1159.8 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No