Information card for entry 7227585

Structure parameters

• Formula: C36 H25 Br3 Er N3 O7
• Calculated formula: C36 H25 Br3 Er N3 O7
• SMILES: [Er]1234([O]=C(O1)c1ccc(Br)cc1)([O]=C(O2)c1ccc(Br)cc1)([OH2])([n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1)OC(=O)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: 8.7754 ± 0.0007 Å
• b: 13.2024 ± 0.0011 Å
• c: 15.3521 ± 0.0013 Å
• α: 103.207 ± 0.001°
• β: 92.728 ± 0.0009°
• γ: 92.688 ± 0.001°
• Cell volume: 1726.6 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No