Information card for entry 7227596

Structure parameters

• Formula: C72 H50 Br6 Ce2 N6 O14
• Calculated formula: C72 H50 Br6 Ce2 N6 O14
• SMILES: c1cccc2[n]1[Ce]134([O]=C(O[Ce]567([n]8ccccc8c8cccc([n]58)c5[n]6cccc5)(OC(=O)c5ccc(Br)cc5)([O]=C(O7)c5ccc(Br)cc5)([O]=C(O4)c4ccc(Br)cc4)[OH2])c4ccc(Br)cc4)([n]4c2cccc4c2[n]1cccc2)(OC(=O)c1ccc(Br)cc1)([O]=C(O3)c1ccc(Br)cc1)[OH2]
• 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: 13.8159 ± 0.0004 Å
• b: 25.5564 ± 0.0006 Å
• c: 10.2526 ± 0.0003 Å
• α: 90°
• β: 92.18 ± 0.01°
• γ: 90°
• Cell volume: 3617.42 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No