Information card for entry 7127219

Structure parameters

• Formula: C6 Br Cu3 K4 N6 O6
• Calculated formula: C6 Br Cu3 K4.02 N6 O6
• Title of publication: K₄Cu₃(C₃N₃O₃)₂X (X = Cl, Br): strong anisotropic layered semiconductors containing mixed p-p and d-p conjugated π-bonds.
• Authors of publication: Kang, Kaijin; Liang, Fei; Meng, Xianghe; Tang, Jian; Zeng, Tixian; Xia, Mingjun; Lin, Zheshuai; Yin, Wenlong; Bin, Kang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 83
• Pages of publication: 12534 - 12537
• a: 11.2089 ± 0.0008 Å
• b: 11.2089 ± 0.0008 Å
• c: 3.7195 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 404.71 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 164
• Hermann-Mauguin space group symbol: P -3 m 1
• Hall space group symbol: -P 3 2"
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No