Information card for entry 7227583

Structure parameters

• Formula: C36 H25 Br3 N3 O7 Tm
• Calculated formula: C36 H25 Br3 N3 O7 Tm
• SMILES: [Tm]1234([O]=C(O1)c1ccc(Br)cc1)(OC(=O)c1ccc(Br)cc1)([O]=C(O3)c1ccc(Br)cc1)([n]1c(c3[n]2c(c2cccc[n]42)ccc3)cccc1)[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: 8.7712 ± 0.0002 Å
• b: 13.1735 ± 0.0004 Å
• c: 15.3367 ± 0.0004 Å
• α: 103.2 ± 0.011°
• β: 92.67 ± 0.01°
• γ: 92.75 ± 0.01°
• Cell volume: 1720.29 ± 0.11 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: 0.0337
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No