Information card for entry 7108511

Structure parameters

• Common name: HB012
• Formula: C60 H77 Li3 N4 O9
• Calculated formula: C60 H77 Li3 N4 O9
• SMILES: [Li]123([N]45[Li]67([O](C)CC[O]([Li]89([O](C)CC[O]8C)[O](C)CC[O]9C)C)[N]81C1=CC=C8C(=C8C=CC(=C(C5=CC=C4C(=C4C=CC1=[N]374)c1c(cc(cc1C)C)C)c1ccc(OC)cc1)[N]268)c1c(cc(cc1C)C)C)[O](C)CCOC
• Title of publication: Synthesis of lithium corrole and its use as a reagent for the preparation of cyclopentadienyl zirconium and titanium corrole complexes
• Authors of publication: John Arnold; Heather Buckley; Penelope J. Brothers; Daniel Gryko
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10766
• a: 14.9866 ± 0.0008 Å
• b: 23.6356 ± 0.0012 Å
• c: 16.4784 ± 0.0009 Å
• α: 90°
• β: 101.871 ± 0.004°
• γ: 90°
• Cell volume: 5712.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No