Information card for entry 7227601

Structure parameters

• Formula: C72 H50 Br6 N6 O14 Pr2
• Calculated formula: C72 H50 Br6 N6 O14 Pr2
• SMILES: c1cccc2c3cccc4c5cccc[n]5[Pr]567([n]12)([n]34)([O]=C(c1ccc(Br)cc1)O5)([O]=C(O6)c1ccc(Br)cc1)[O]=C(O[Pr]12([n]3ccccc3c3[n]2c(c2[n]1cccc2)ccc3)([O]=C(O7)c1ccc(Br)cc1)(OC(=O)c1ccc(Br)cc1)(OC(=O)c1ccc(Br)cc1)([OH2])[OH2])c1ccc(Br)cc1
• 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: 25.1741 ± 0.0016 Å
• b: 29.6104 ± 0.0019 Å
• c: 9.5656 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7130.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No