Information card for entry 7058537

Structure parameters

• Formula: C27 H20 Cu2 Fe3 N4 O9 Se
• Calculated formula: C27 H20 Cu2 Fe3 N4 O9 Se
• Title of publication: A comparative study on NHC-functionalized ternary Se/Te‒Fe‒Cu compounds: synthesis, catalysis, and the effect of chalcogens
• Authors of publication: Shieh, Minghuey; Liu, Yu-Hsin; Wang, Chih-Chin; Jian, Si-Huan; Lin, Chien-Nan; Chen, Yen-Ming; Huang, Chung-Yi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 30
• Pages of publication: 11832
• a: 10.211 ± 0.002 Å
• b: 18.962 ± 0.004 Å
• c: 16.852 ± 0.003 Å
• α: 90°
• β: 105.308 ± 0.006°
• γ: 90°
• Cell volume: 3147.1 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No