Information card for entry 7227602

Structure parameters

• Formula: C72 H50 Br6 Gd2 N6 O14
• Calculated formula: C72 H50 Br6 Gd2 N6 O14
• SMILES: c1cccc2c3[n]4c(c5[n](cccc5)[Gd]5674([n]12)([O]=C(O5)c1ccc(Br)cc1)([O]=C(O6)c1ccc(cc1)Br)[O]=C(c1ccc(cc1)Br)O[Gd]1245([n]6ccccc6c6cccc([n]16)c1[n]2cccc1)([O]=C(O4)c1ccc(Br)cc1)([O]=C(O5)c1ccc(Br)cc1)[O]=C(O7)c1ccc(Br)cc1)ccc3.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: 10.962 ± 0.003 Å
• b: 12.556 ± 0.003 Å
• c: 14.059 ± 0.004 Å
• α: 68.944 ± 0.004°
• β: 88.62 ± 0.006°
• γ: 74.244 ± 0.005°
• Cell volume: 1732.2 ± 0.8 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: 0.104
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No