Information card for entry 2012896

Structure parameters

• Chemical name: (5,10,15,20-Tetraphenylporphyrinato-κ^4^N)bis(L-valine-κN methyl ester)iron(III) trifluoromethylsulfonate dichloromethane solvate
• Formula: C58 H56 Cl2 F3 Fe N6 O7 S
• Calculated formula: C58 H56 Cl2 F3 Fe N6 O7 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.ClCCl.[Fe]123([N]4C5=C(c6n3c(C(=C3[N]2=C(C(=C2N1C(=C(C=4C=C5)c1ccccc1)C=C2)c1ccccc1)C=C3)c1ccccc1)cc6)c1ccccc1)([NH2][C@@H](C(C)C)C(=O)OC)[NH2][C@@H](C(C)C)C(=O)OC
• Title of publication: (5,10,15,20-Tetraphenylporphyrinato-κ^4^<i>N</i>)bis(<small>L</small>-valine-κ<i>N</i> methyl ester)iron(III) trifluoromethylsulfonate dichloromethane solvate
• Authors of publication: Kobeissi, Marwan; Toupet, Loic; Simonneaux, Gerard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: m443 - m444
• a: 11.366 ± 0.0002 Å
• b: 14.4438 ± 0.0002 Å
• c: 17.6675 ± 0.0002 Å
• α: 78.148 ± 0.001°
• β: 87.016 ± 0.001°
• γ: 75.485 ± 0.001°
• Cell volume: 2748.01 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes