Information card for entry 4309040

Structure parameters

• Formula: C20 H18 Cu N8 O8
• Calculated formula: C20 H18 Cu N8 O8
• SMILES: c12[nH]cc[n]1[Cu]134([n]5c(C(C(C(=O)O4)C(=O)O)c4[n]1cc[nH]4)[nH]cc5)[n]1c(C2C(C(O3)=O)C(=O)O)[nH]cc1
• Title of publication: Structural, Magnetic, and Spectroscopic Comparative Studies on Four New Derivatives of DIMMAL (2-Di1H-2-imidazolylmethylmalonate): A Novel Generator of Multidimensional Networks
• Authors of publication: Hugo Núñez; Lucía Soto; Juan Server-Carrió; Julia García-Lozano; Amparo Sancho; Rafael Acerete; Emilio Escrivà
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4644 - 4655
• a: 7.2199 ± 0.0002 Å
• b: 18.2281 ± 0.0005 Å
• c: 10.4093 ± 0.0003 Å
• α: 90°
• β: 126.018 ± 0.0011°
• γ: 90°
• Cell volume: 1108.03 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No