Information card for entry 7700986

Structure parameters

• Formula: C2 Ba N2 O2
• Calculated formula: C2 Ba N2 O2
• Title of publication: "Two in one": an unprecedented mixed anion, Ba₂(C₃N₃O₃)(CNO), with the coexistence of isolated sp and sp²π-conjugated groups.
• Authors of publication: Tang, Jian; Liang, Fei; Meng, Xianghe; Kang, Kaijin; Zeng, Tixian; Yin, Wenlong; Xia, Mingjun; Lin, Zheshuai; Kang, Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 38
• Pages of publication: 14246 - 14250
• a: 7.0743 ± 0.0003 Å
• b: 7.0882 ± 0.0003 Å
• c: 9.0679 ± 0.0004 Å
• α: 82.146 ± 0.003°
• β: 75.303 ± 0.004°
• γ: 60.689 ± 0.004°
• Cell volume: 383.47 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No