Information card for entry 2205785

Structure parameters

• Common name: [Fe(TTP)(THF)~2~]
• Chemical name: Difuran(5,10,15,20-tetra-p-tolylporphyrinato)iron(II)
• Formula: C56 H52 Fe N4 O2
• Calculated formula: C56 H52 Fe N4 O2
• SMILES: c12=C(c3ccc4=C(c5ccc6n5[Fe]5(n2c(=C(c2ccc(=C6c6ccc(cc6)C)[n]52)c2ccc(cc2)C)cc1)([O]1CCCC1)([n]34)[O]1CCCC1)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: High-spin [Fe(TTP)(THF)~2~]
• Authors of publication: Hu, Chuan-Jiang; Noll, Bruce C.; Scheidt, W. Robert.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m830 - m831
• a: 13.682 ± 0.0002 Å
• b: 9.732 ± 0.0001 Å
• c: 17.1014 ± 0.0002 Å
• α: 90°
• β: 104.964 ± 0.001°
• γ: 90°
• Cell volume: 2199.89 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes