Information card for entry 7201722

Structure parameters

• Formula: C98 H94 Cl18 Cu6 N6 O40
• Calculated formula: C98 H74 Cl18 Cu6 N6 O40
• Title of publication: A hexacarboxylic open-shell building block: synthesis, structure and magnetism of a three-dimensional metal‒radical framework
• Authors of publication: Roques, Nans; Maspoch, Daniel; Luis, Fernando; Camón, Agustín; Wurst, Klaus; Datcu, Angela; Rovira, Concepció; Ruiz-Molina, Daniel; Veciana, Jaume
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2008
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 98
• a: 22.4479 ± 0.0005 Å
• b: 22.4479 ± 0.0007 Å
• c: 41.172 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17967.4 ± 0.7 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No