Information card for entry 4315687

Structure parameters

• Formula: C77 H101 Cl5 Fe2 N12
• Calculated formula: C77 H101 Cl5 Fe2 N12
• SMILES: [Fe]123(Cl)n4c5N=c6[n]3c(C=c3n2c(=Nc2[n]1c(=Cc4c(c5C)CCCC)c(CCCC)c2C)c(C)c3CCCC)c(CCCC)c6C.ClC(Cl)Cl
• Title of publication: Effects of Solvation on the Spin State of Iron(III) in 2,8,12,18-Tetrabutyl-3,7,13,17-tetramethyl-5,10-diazaporphyrinatoiron(III) Chloride
• Authors of publication: Pavel A. Stuzhin; Sergei E. Nefedov; Roman S. Kumeev; Anwar Ul-Haq; Vadim V. Minin; Svetlana S. Ivanova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4802 - 4813
• a: 12.398 ± 0.003 Å
• b: 13.19 ± 0.003 Å
• c: 24.41 ± 0.008 Å
• α: 95.801 ± 0.005°
• β: 94.753 ± 0.005°
• γ: 110.297 ± 0.004°
• Cell volume: 3694.9 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2196
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No