Information card for entry 4107513

Structure parameters

• Common name: [Fe(TPP)(2-MeHIm)]
• Formula: C100 H74 Fe2 N14
• Calculated formula: C100 H74 Fe2 N14
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)c1ccccc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1)[n]1c([nH]cc1)C.[Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)c1ccccc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1)[n]1c([nH]cc1)C.n1c([nH]cc1)C
• 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: 13.1854 ± 0.0002 Å
• b: 17.5883 ± 0.0003 Å
• c: 19.0189 ± 0.0003 Å
• α: 111.751 ± 0.001°
• β: 100.371 ± 0.001°
• γ: 95.742 ± 0.001°
• Cell volume: 3962 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0552
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No