Information card for entry 7227587

Structure parameters

• Formula: C72 H50 Br6 N6 O14 Sm2
• Calculated formula: C72 H50 Br6 N6 O14 Sm2
• SMILES: c1[n]2c(c3[n]4c(c5[n](cccc5)[Sm]56724([O]=C(O5)c2ccc(Br)cc2)([O]=C(O6)c2ccc(cc2)Br)[O]=C(O[Sm]2456([n]8ccccc8c8cccc([n]28)c2[n]4cccc2)([O]=C(O5)c2ccc(Br)cc2)([O]=C(O6)c2ccc(Br)cc2)[O]=C(O7)c2ccc(Br)cc2)c2ccc(cc2)Br)ccc3)ccc1.O.O
• 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: 10.974 ± 0.002 Å
• b: 12.601 ± 0.002 Å
• c: 14.083 ± 0.003 Å
• α: 69.087 ± 0.003°
• β: 88.723 ± 0.003°
• γ: 74.262 ± 0.003°
• Cell volume: 1744.9 ± 0.6 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: 0.0621
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No