Information card for entry 7230031

Structure parameters

• Formula: C24 H16 N11 O15 Tb
• Calculated formula: C24 H16 N11 O15 Tb
• SMILES: c1(c2cccc[nH+]2)nc(c2ccccn2)c(c2cccc[nH+]2)nc1c1ccccn1.N1(=[O][Tb]2345(O1)(ON(=[O]2)=O)(ON(=[O]3)=O)(ON(=[O]4)=O)[O]=N(=O)[O]5)=O
• Title of publication: Weak interactions cause selective cocrystal formation of lanthanide nitrates and tetra-2-pyridinylpyrazine
• Authors of publication: Zeng, Cheng-Hui; Wu, Haiming; Luo, Zhixun; Yao, Jiannian
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1123
• a: 11.434 ± 0.002 Å
• b: 19.348 ± 0.004 Å
• c: 13.721 ± 0.003 Å
• α: 90°
• β: 96.62 ± 0.03°
• γ: 90°
• Cell volume: 3015.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No