Information card for entry 7108513

Structure parameters

• Common name: HB028b
• Formula: C54 H52 N4 O Ti
• Calculated formula: C54 H52 N4 O Ti
• SMILES: C1(=c2ccc3=C(c4ccc5c6ccc7C(=c8ccc1[n]8[Ti]189%10([c]%11([c]1([c]8([c]9([c]%10%11C)C)C)C)C)(n23)(n45)n67)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccc(cc1)OC
• 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: 10.8502 ± 0.001 Å
• b: 14.0504 ± 0.0013 Å
• c: 14.6264 ± 0.0013 Å
• α: 96.477 ± 0.004°
• β: 93.78 ± 0.004°
• γ: 104.095 ± 0.004°
• Cell volume: 2138.7 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No