Information card for entry 2241444

Structure parameters

• Chemical name: Bis(benzylamine-κ<i>N</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(II) <i>n</i>-hexane monosolvate
• Formula: C64 H56 Cl4 Fe N6
• Calculated formula: C64 H56 Cl4 Fe N6
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Fe]([n]78)([NH2]Cc1ccccc1)(n56)([n]34)[NH2]Cc1ccccc1)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.CCCCCC
• Title of publication: Crystal structure of bis(benzylamine-κ<i>N</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(II) <i>n</i>-hexane monosolvate
• Authors of publication: Dhifaoui, Selma; Harhouri, Wafa; Bujacz, Anna; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 102 - 105
• a: 10.7986 ± 0.0006 Å
• b: 11.0555 ± 0.0006 Å
• c: 11.4118 ± 0.0004 Å
• α: 87.918 ± 0.004°
• β: 82.785 ± 0.004°
• γ: 79.815 ± 0.005°
• Cell volume: 1330.16 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes