Information card for entry 7700146

Structure parameters

• Formula: C12 H16 Ca K2 N12 O16
• Calculated formula: C12 H16 Ca K2 N12 O16
• Title of publication: A rich structural chemistry in π-conjugated hydroisocyanurates: layered structures of A₂B(H₂C₃N₃O₃)₄·nH₂O (A = K, Rb, Cs; B = Mg, Ca; n = 4, 10) with high ultraviolet transparency and strong optical anisotropy.
• Authors of publication: Meng, Xianghe; Liang, Fei; Kang, Kaijin; Tang, Jian; Huang, Qian; Yin, Wenlong; Lin, Zheshuai; Xia, Mingjun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 25
• Pages of publication: 9048 - 9052
• a: 10.6818 ± 0.0003 Å
• b: 16.2953 ± 0.0004 Å
• c: 7.0758 ± 0.0002 Å
• α: 90°
• β: 99.574 ± 0.003°
• γ: 90°
• Cell volume: 1214.48 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No