Information card for entry 4500489

Structure parameters

• Common name: Cu-Nitroisophthalate
• Formula: C9 H5 Cu N3 O6
• Calculated formula: C9 H5 Cu N3 O6
• Title of publication: High-Throughput Study of the Cu(CH3COO)2·H2O−5-Nitroisophthalic Acid−Heterocyclic Ligand System: Synthesis, Structure, Magnetic, and Heterogeneous Catalytic Studies of Three Copper Nitroisophthalates
• Authors of publication: Sarma, Debajit; Ramanujachary, K. V.; Stock, Norbert; Natarajan, Srinivasan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1357
• a: 16.3706 ± 0.0008 Å
• b: 16.3706 ± 0.0008 Å
• c: 22.5362 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5230.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No