Information card for entry 7025406

Structure parameters

• Formula: C10 H6 Cu0.5 N3 O6
• Calculated formula: C10 H6 Cu0.5 N3.00333 O6.00667
• Title of publication: Coordination-driven self-assembly of discrete and polymeric copper(ii) and dicopper(ii) supramolecular structures based on oxacalix[2]benzene[2]pyrazines.
• Authors of publication: Li, Xiao-Yan; Liu, Long-Qing; Ma, Ming-Liang; Zhao, Xiao-Li; Wen, Ke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 37
• Pages of publication: 8646 - 8651
• a: 13.0752 ± 0.0003 Å
• b: 13.0752 ± 0.0003 Å
• c: 25.2402 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3736.97 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2433
• Weighted residual factors for all reflections included in the refinement: 0.2658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No