Information card for entry 7227590

Structure parameters

• Formula: C72 H50 Br6 N6 Nd2 O14
• Calculated formula: C72 H50 Br6 N6 Nd2 O14
• SMILES: c1cccc2c3cccc4[n]3[Nd]35([n]6c4cccc6)([n]12)(OC(=O)c1ccc(cc1)Br)([O]=C(O3)c1ccc(cc1)Br)([O]=C(c1ccc(cc1)Br)O[Nd]123([n]4c(c6cccc(c7cccc[n]27)[n]16)cccc4)(OC(=O)c1ccc(Br)cc1)([O]=C(O3)c1ccc(Br)cc1)([O]=C(O5)c1ccc(Br)cc1)[OH2])[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: 13.8199 ± 0.001 Å
• b: 25.3181 ± 0.0018 Å
• c: 9.9662 ± 0.0007 Å
• α: 90°
• β: 91.308 ± 0.001°
• γ: 90°
• Cell volume: 3486.2 ± 0.4 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: 0.0517
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No