Information card for entry 7109049

Structure parameters

• Common name: HB035
• Formula: C56 H67 La N4 O7
• Calculated formula: C56 H67 La N4 O7
• SMILES: c12ccc3C(=c4ccc5C(=c6ccc7=C(c8ccc1n8[La]18(n23)([n]45)(n67)([O](C)CC[O]1C)[O](C)CC[O]8C)c1c(cc(cc1C)C)C)c1ccc(cc1)OC)c1c(cc(cc1C)C)C.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: 10.9588 ± 0.0009 Å
• b: 15.2867 ± 0.0013 Å
• c: 19.8423 ± 0.0015 Å
• α: 68.45 ± 0.003°
• β: 88.921 ± 0.003°
• γ: 83.803 ± 0.003°
• Cell volume: 3072.9 ± 0.4 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: 0.0707
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No