Information card for entry 7058539

Structure parameters

• Formula: C35 H36 Cu2 Fe3 N4 O9 Se
• Calculated formula: C35 H36 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: 12.115 ± 0.005 Å
• b: 12.288 ± 0.006 Å
• c: 15.442 ± 0.007 Å
• α: 107.607 ± 0.005°
• β: 99.965 ± 0.006°
• γ: 108.614 ± 0.004°
• Cell volume: 1981.9 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No