Information card for entry 7101331

Structure parameters

• Formula: C51 H37 Fe N12 O4
• Calculated formula: C45 H25 Fe N12 O
• SMILES: [Fe]1234(N5C6=NC78[N]3=C(N=C3N2C(=NC2([N]1=C(N=C5c1c6cccc1)c1ccccc21)N=C1N4C(=N7)c2c1cccc2)c1ccccc31)c1ccccc81)[n]1ccc(O)cc1
• Title of publication: Chiral iron(III) and cobalt(III) complexes containing a new pentadentate "helmet" phthalocyaninato ligand
• Authors of publication: Robert W. McGaff; Matthew J. Bierman; Ilia Guzei; Heidi M. Kieler; Peter J. Liska
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 31
• a: 22.597 ± 0.002 Å
• b: 21.775 ± 0.002 Å
• c: 19.6275 ± 0.0018 Å
• α: 90°
• β: 107.065 ± 0.001°
• γ: 90°
• Cell volume: 9232.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No