Information card for entry 4347615

Structure parameters

• Formula: C72 H40 Cl12 La2 N6 O12
• Calculated formula: C72 H40 Cl12 La2 N6 O12
• SMILES: c12[n]3c(c4[n](cccc4)[La]45673([O]=C(O5)c3cc(cc(c3)Cl)Cl)([O]=C(O4)c3cc(cc(c3)Cl)Cl)([O]=C(c3cc(cc(c3)Cl)Cl)[O]7[La]34578([n]9ccccc9c9cccc([n]39)c3[n]4cccc3)([O]=C(O5)c3cc(cc(c3)Cl)Cl)([O]=C(O7)c3cc(cc(c3)Cl)Cl)[O]=C([O]68)c3cc(cc(c3)Cl)Cl)[n]3ccccc13)ccc2
• 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: 12.317 ± 0.001 Å
• b: 12.3233 ± 0.001 Å
• c: 14.1422 ± 0.0012 Å
• α: 67.844 ± 0.01°
• β: 73.242 ± 0.011°
• γ: 67.03 ± 0.01°
• Cell volume: 1805.2 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No