Information card for entry 7108512

Structure parameters

• Common name: HB026
• Formula: C49 H42 N4 O Zr
• Calculated formula: C49 H42 N4 O Zr
• SMILES: c12ccc3C(=c4ccc5C(=c6ccc7=C(c8ccc1n8[Zr]189%10([cH]%11[cH]1[cH]8[cH]9[cH]%10%11)(n23)([n]45)n67)c1c(cc(cc1C)C)C)c1ccc(cc1)OC)c1c(cc(cc1C)C)C
• 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: 19.2272 ± 0.0009 Å
• b: 19.8419 ± 0.001 Å
• c: 20.2471 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7724.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No