Information card for entry 7218280

Structure parameters

• Formula: C66 H40 Cl6 N4 O12 Tm2
• Calculated formula: C66 H40 Cl6 N4 O12 Tm2
• SMILES: c12ccc[n]3c1c1c(ccc[n]1[Tm]14563([O]=C(O1)c1ccc(cc1)Cl)[O]=C(c1ccc(cc1)Cl)O[Tm]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: 10.1079 ± 0.0003 Å
• b: 11.819 ± 0.0003 Å
• c: 14.2667 ± 0.0004 Å
• α: 111.32 ± 0.002°
• β: 96.529 ± 0.003°
• γ: 101.207 ± 0.002°
• Cell volume: 1525.43 ± 0.08 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: 0.0341
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No