Information card for entry 7227591

Structure parameters

• Formula: C72 H50 Br6 N6 O14 Pr2
• Calculated formula: C72 H50 Br6 N6 O14 Pr2
• SMILES: c1cc2[n]3c(c4cccc[n]4[Pr]453([n]3c2cccc3)([O]=C(O4)c2ccc(Br)cc2)([O]=C(O[Pr]234([n]6c(c7cccc(c8cccc[n]38)[n]27)cccc6)(OC(=O)c2ccc(Br)cc2)([O]=C(O4)c2ccc(Br)cc2)([O]=C(O5)c2ccc(Br)cc2)[OH2])c2ccc(Br)cc2)(OC(=O)c2ccc(Br)cc2)[OH2])c1
• Title of publication: RE-p-halobenzoic acid–terpyridine complexes, Part II: structural diversity, supramolecular assembly, and luminescence properties in a series of p-bromobenzoic acid rare-earth hybrid materials
• Authors of publication: Ridenour, J. August; Carter, Korey P.; Butcher, Ray J.; Cahill, Christopher L.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 1172
• a: 13.8325 ± 0.0005 Å
• b: 25.4757 ± 0.0008 Å
• c: 10.2555 ± 0.0003 Å
• α: 90°
• β: 91.931 ± 0.001°
• γ: 90°
• Cell volume: 3611.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No