Information card for entry 4107512

Structure parameters

• Common name: [Fe(TPP)(2-MeHIm)]
• Formula: C100 H74 Fe2 N14
• Calculated formula: C100 H74 Fe2 N14
• Title of publication: Hydrogen Bonding Effects on the Electronic Configuration of Five-Coordinate High-Spin Iron(II) Porphyrinates
• Authors of publication: Chuanjiang Hu; Bruce C. Noll; Paula M. B. Piccoli; Arthur J. Schultz; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3127 - 3136
• a: 13.176 ± 0.007 Å
• b: 17.57 ± 0.007 Å
• c: 19.056 ± 0.013 Å
• α: 111.95 ± 0.04°
• β: 100.34 ± 0.05°
• γ: 95.84 ± 0.04°
• Cell volume: 3956 ± 4 ų
• Cell temperature: 20 ± 1 K
• Ambient diffraction temperature: 20 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.185
• Residual factor for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections: 1.37
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes