Information card for entry 1566050

Structure parameters

• Formula: C36 H22 Cl3 Er F3 N3 O7
• Calculated formula: C36 H22 Cl3 Er F3 N3 O7
• SMILES: [Er]123([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)([O]=C(O3)c1c(Cl)cc(F)cc1)(OC(=O)c1c(Cl)cc(F)cc1)(OC(=O)c1c(Cl)cc(F)cc1)[OH2]
• Title of publication: Studies on preparation, crystal structure, thermal properties and fluorescence properties of rare earth complexes composed of 2-chloro-4-fluorobenzoic acid and 2,2':6′,2″-terpyridine
• Authors of publication: Geng, Shuo; Ren, Ning; Zhang, Ying-Ying; Tang, Kun; Zhang, Jian-Jun
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2022
• Journal volume: 305
• Pages of publication: 122633
• a: 15.3166 ± 0.0014 Å
• b: 21.618 ± 0.002 Å
• c: 10.8184 ± 0.0011 Å
• α: 90°
• β: 110.121 ± 0.004°
• γ: 90°
• Cell volume: 3363.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No