Information card for entry 7109050

Structure parameters

• Common name: HB041
• Formula: C60 H66 Gd N7 O
• Calculated formula: C60 H66 Gd N7 O
• SMILES: c12ccc3C(=c4ccc5C(=c6ccc7=C(c8ccc1n8[Gd]18(n23)([n]45)(n67)[N]2(CC[N]1(CC[N]8(CC2)C)C)C)c1c(cc(cc1C)C)C)c1ccc(cc1)OC)c1c(cc(cc1C)C)C.c1ccccc1C
• 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: 19.4694 ± 0.001 Å
• b: 13.2999 ± 0.0007 Å
• c: 21.7953 ± 0.0012 Å
• α: 90°
• β: 114.652 ± 0.002°
• γ: 90°
• Cell volume: 5129.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No