Information card for entry 7109051

Structure parameters

• Common name: HB051
• Formula: C60 H77 N4 O9 Tb
• Calculated formula: C60 H77 N4 O9 Tb
• SMILES: c12ccc3C(=c4ccc5C(=c6ccc7=C(c8ccc1n8[Tb]18(n23)([n]45)(n67)([O](CC[O]1C)C)[O](CC[O]8C)C)c1c(cc(cc1C)C)C)c1ccc(cc1)OC)c1c(cc(cc1C)C)C.COCCOC.COCCOC
• Title of publication: Lanthanide corroles: a new class of macrocyclic lanthanide complexes
• Authors of publication: Heather L. Buckley; Mitchell R. Anstey; Daniel T. Gryko; John Arnold
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3104
• a: 11.6378 ± 0.0008 Å
• b: 15.7546 ± 0.001 Å
• c: 15.8507 ± 0.0011 Å
• α: 95.09 ± 0.003°
• β: 101.785 ± 0.003°
• γ: 100.993 ± 0.003°
• Cell volume: 2768 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No