Information card for entry 4306019

Structure parameters

• Common name: [Fe(TPP)(2-MeHIm)](1,10-phenanthroline)
• Formula: C66 H47 Cl Fe N8
• Calculated formula: C60 H42 Fe N8
• 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.n1cccc2ccc3cccnc3c12
• Title of publication: Hydrogen Bonding Influence of 1,10-Phenanthroline on Five-Coordinate High-Spin Imidazole-Ligated Iron(II) Porphyrinates
• Authors of publication: Chuanjiang Hu; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8884 - 8895
• a: 11.8059 ± 0.001 Å
• b: 21.8824 ± 0.0016 Å
• c: 21.32 ± 0.0017 Å
• α: 90°
• β: 100.143 ± 0.004°
• γ: 90°
• Cell volume: 5421.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No