Information card for entry 4347630

Structure parameters

• Formula: C114 H58 Cl24 N6 O24 Y4
• Calculated formula: C114 H58 Cl24 N6 O24 Y4
• SMILES: [n]12ccccc1c1[n]3c(ccc1)c1[n](cccc1)[Y]14523([O]=C(O[Y]2367([O]=C(c8cc(cc(c8)Cl)Cl)O[Y]89%10([O]=C(O2)c2cc(cc(c2)Cl)Cl)([O]=C(c2cc(cc(c2)Cl)Cl)[O]69)([O]7C(=[O]3)c2cc(cc(c2)Cl)Cl)[O]=C(O[Y]236([n]7ccccc7c7[n]2c(ccc7)c2[n]3cccc2)([O]=C(O%10)c2cc(cc(c2)Cl)Cl)([O]=C(c2cc(cc(c2)Cl)Cl)O6)[O]=C(O8)c2cc(cc(c2)Cl)Cl)c2cc(cc(c2)Cl)Cl)([O]=C(O1)c1cc(cc(c1)Cl)Cl)OC(c1cc(cc(c1)Cl)Cl)=[O]4)c1cc(Cl)cc(c1)Cl)[O]=C(c1cc(cc(c1)Cl)Cl)O5
• Title of publication: Supramolecular Assembly of Molecular Rare-Earth-3,5-Dichlorobenzoic Acid-2,2':6',2″-Terpyridine Materials: Structural Systematics, Luminescence Properties, and Magnetic Behavior.
• Authors of publication: Carter, Korey P.; Thomas, Kara E.; Pope, Simon J. A.; Holmberg, Rebecca J.; Butcher, Ray J.; Murugesu, Muralee; Cahill, Christopher L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 6902 - 6915
• a: 12.7564 ± 0.0008 Å
• b: 16.3271 ± 0.0011 Å
• c: 16.4585 ± 0.0011 Å
• α: 74.881 ± 0.009°
• β: 79.538 ± 0.01°
• γ: 70.008 ± 0.009°
• Cell volume: 3093.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No