Information card for entry 7227598

Structure parameters

• Formula: C36 H25 Br3 N3 O7 Y
• Calculated formula: C36 H25 Br3 N3 O7 Y
• SMILES: [Y]1234(OC(=O)c5ccc(Br)cc5)([OH2])([O]=C(O1)c1ccc(Br)cc1)([O]=C(O2)c1ccc(Br)cc1)[n]1c(cccc1)c1[n]3c(c2[n]4cccc2)ccc1
• 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: 8.778 ± 0.003 Å
• b: 13.221 ± 0.004 Å
• c: 15.363 ± 0.005 Å
• α: 103.208 ± 0.005°
• β: 92.772 ± 0.006°
• γ: 92.673 ± 0.005°
• Cell volume: 1730.7 ± 1 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: 0.0789
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No