Information card for entry 7227600

Structure parameters

• Formula: C72 H47 Br6 N6 Nd2 O14
• Calculated formula: C72 H47 Br6 N6 Nd2 O14
• SMILES: c12c3c[c]cc4[n]3[Nd]356([n]1cccc2)([O]=C(O3)c1ccc(Br)cc1)([O]=C(O[Nd]12(OC(=O)c3ccc(Br)cc3)([OH])([n]3ccccc3c3[n]2c(c2[n]1cccc2)ccc3)([O]=C(O6)c1ccc(Br)cc1)(OC(=O)c1ccc(Br)cc1)[OH])c1ccc(Br)cc1)([n]1ccccc41)[O]=C(O5)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: 25.0965 ± 0.0017 Å
• b: 29.647 ± 0.002 Å
• c: 9.605 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7146.5 ± 0.9 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: 0.0562
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No