Information card for entry 7218283

Structure parameters

• Formula: C66 H40 Cl6 N4 O12 Y2
• Calculated formula: C66 H40 Cl6 N4 O12 Y2
• SMILES: c12ccc[n]3c1c1c(ccc[n]1[Y]14563([O]=C(O1)c1ccc(cc1)Cl)[O]=C(c1ccc(cc1)Cl)O[Y]13([n]7cccc8ccc9ccc[n]1c9c78)([O]=C(O3)c1ccc(cc1)Cl)([O]=C(O5)c1ccc(cc1)Cl)(OC(=[O]4)c1ccc(cc1)Cl)[O]=C(O6)c1ccc(Cl)cc1)cc2
• Title of publication: Exploring supramolecular assembly and luminescent behavior in a series of RE-p-chlorobenzoic acid-1,10-phenanthroline complexes
• Authors of publication: Carter, Korey P.; Zulato, Cecília H. F.; Cahill, Christopher L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10189
• a: 10.0929 ± 0.0008 Å
• b: 11.8472 ± 0.0009 Å
• c: 14.288 ± 0.0011 Å
• α: 111.16 ± 0.003°
• β: 96.429 ± 0.004°
• γ: 101.497 ± 0.004°
• Cell volume: 1529.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.083
• 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