Information card for entry 2102093

Structure parameters

• Chemical name: Tetrakis-μ-decylcarboxylato-bis(dodecylnicotinato)-dicopper (II)
• Formula: C76 H134 Cu2 N2 O12
• Calculated formula: C76 H134 Cu2 N2 O12
• SMILES: [Cu]1234([n]5cc(ccc5)C(=O)OCCCCCCCCCCCC)[O]=C(CCCCCCCCC)O[Cu]1([n]1cc(ccc1)C(=O)OCCCCCCCCCCCC)([O]=C(CCCCCCCCC)O2)(OC(CCCCCCCCC)=[O]4)[O]=C(CCCCCCCCC)O3
• Title of publication: Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative
• Authors of publication: Rusjan, Marcia; Chaia, Zulema D.; Piro, Oscar E.; Guillon, Daniel; Cukiernik, Fabio D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 666 - 672
• a: 10.231 ± 0.003 Å
• b: 12.878 ± 0.004 Å
• c: 16.804 ± 0.002 Å
• α: 92.39 ± 0.02°
• β: 104.31 ± 0.02°
• γ: 106.17 ± 0.03°
• Cell volume: 2045.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No