Information card for entry 4350105

Structure parameters

• Formula: C12 H20 Ba N12 Na2 O18
• Calculated formula: C12 H20 Ba N12 Na2 O18
• SMILES: C1(=O)NC(NC([O-])=N1)=O.[Na+].C1(=NC(=O)NC(=O)N1)[O-].[Ba+2].O.O.O.C1(=O)NC(NC([O-])=N1)=O.[Na+].C1([O-])=NC(=O)NC(=O)N1.O.O.O
• Title of publication: LiO4 tetrahedra lock the alignment of π-conjugated layers to maximize optical anisotropy in metal hydroisocyanurates
• Authors of publication: Meng, Xianghe; Liang, Fei; Tang, Jian; Kang, Kaijin; Yin, Wenlong; Zeng, Tixian; Kang, Bin; Lin, Zheshuai; Xia, Mingjun
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 2850
• a: 17.0294 ± 0.0006 Å
• b: 6.5546 ± 0.0002 Å
• c: 23.1652 ± 0.0008 Å
• α: 90°
• β: 101.245 ± 0.003°
• γ: 90°
• Cell volume: 2536.08 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0188
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No