Information card for entry 4111731

Structure parameters

• Formula: C78 H78 Br6 Cl N6 O20 Tb3
• Calculated formula: C78 H72 Br6 Cl N6 O20 Tb3
• SMILES: [Tb]123456([O]7[Tb]89%10%11%12(Oc%13c(OC)cc(Br)cc%13C=[N]%11c%11ccccc%11[N]%12=Cc%11cc(Br)cc(OC)c%11O9)[O]1c1c(OC)cc(Br)cc1C=[N]%10c1ccccc1[N]8=Cc1cc(Br)cc([O]3C)c17)[O]1[Tb]378(Cl)([O](C)c9cc(Br)cc(c91)C=[N]6c1ccccc1[N]2=Cc1cc(Br)cc([O]3C)c1[O]57)([O]=C(C)O4)[O]=C(C)O8.O(CC)CC.OCC.OCC.O
• Title of publication: Anion Dependent Self-Assembly of "Tetra-Decker" and "Triple-Decker" Luminescent Tb(III) Salen Complexes
• Authors of publication: Xiaoping Yang; Richard A. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7686 - 7687
• a: 20.211 ± 0.004 Å
• b: 22.089 ± 0.004 Å
• c: 20.519 ± 0.004 Å
• α: 90°
• β: 114.69 ± 0.03°
• γ: 90°
• Cell volume: 8323 ± 3 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1851
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No