Information card for entry 1551575

Structure parameters

• Formula: C48 H58 B F4 Fe N6 O2
• Calculated formula: C48 H58 B F4 Fe N6 O2
• Title of publication: Crystal Structure of a Six-coordinated (2,3,7,8,12,13,17,18-Octaethylporphyrinato)iron(III) Complex with Two 4-Methylpyridine <i>N</i>-Oxides
• Authors of publication: IDE, Yuki; YAMADA, Yuya; MORI, Shigeki; IKEUE, Takahisa
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2017
• Journal volume: 33
• Journal issue: 0
• Pages of publication: 25
• a: 7.9064 ± 0.0002 Å
• b: 13.7091 ± 0.0004 Å
• c: 20.7535 ± 0.0006 Å
• α: 90.87 ± 0.002°
• β: 92.579 ± 0.002°
• γ: 93.419 ± 0.002°
• Cell volume: 2242.83 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No