Information card for entry 7711114

Structure parameters

• Formula: C6 H14 N7 O10 Tb
• Calculated formula: C6 H14 N7 O10 Tb
• SMILES: [Tb]1(OC2=[N]1C1=NC([O-])=NC3N1C(=N2)N=C([O-])N=3)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: S-Heptazine N-Ligand Based Luminescent Coordination Materials: Synthesis, Structural and Luminescent Studies of Lanthanide-Cyamelurate Networks
• Authors of publication: Essalhi, Mohamed; Mohan, Midhun; Marineau-Plante, Gabriel; Schlachter, Adrien Camille; Maris, Thierry; Harvey, Pierre D.; Duong, Adam
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.8582 ± 0.0004 Å
• b: 6.8416 ± 0.0002 Å
• c: 16.6967 ± 0.0005 Å
• α: 90°
• β: 93.7 ± 0.001°
• γ: 90°
• Cell volume: 1351.76 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No