Information card for entry 4347617

Structure parameters

• Formula: C72 H44 Ce2 Cl12 N6 O14
• Calculated formula: C72 H44 Ce2 Cl12 N6 O14
• SMILES: [n]12[Ce]345([n]6c(c2cccc1c1cccc[n]31)cccc6)([O]=C(O4)c1cc(cc(c1)Cl)Cl)(OC(=O)c1cc(cc(c1)Cl)Cl)([O]=C(O[Ce]123([n]4ccccc4c4cccc([n]14)c1[n]2cccc1)([O]=C(O3)c1cc(cc(c1)Cl)Cl)(OC(=O)c1cc(cc(c1)Cl)Cl)([O]=C(O5)c1cc(cc(c1)Cl)Cl)[OH2])c1cc(cc(c1)Cl)Cl)[OH2]
• 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: 10.601 ± 0.0008 Å
• b: 13.2245 ± 0.001 Å
• c: 15.4213 ± 0.0012 Å
• α: 67.719 ± 0.008°
• β: 88.784 ± 0.009°
• γ: 69.386 ± 0.009°
• Cell volume: 1856.7 ± 0.3 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: 0.0393
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No