Information card for entry 4309863

Structure parameters

• Formula: C51 H74 Cl6 Fe N5
• Calculated formula: C51 H74 Cl6 Fe N5
• SMILES: [Fe]123n4c5C6(c7n3c(C3(c8n2c(C2(c9n1c(C1(c4cc5)CCCCC1)cc9)CCCCC2)cc8)CCCCC3)cc7)CCCCC6.ClCCl.ClCCl.ClCCl.[N+](CC)(CC)(CC)CC
• Title of publication: Direct Incorporation of a Ferric Ion in the Porphyrinogen Core: Tetrakis(cyclohexyl)iron Porphyrinogen Anion with Different Conformers and Its Reaction with Iodine
• Authors of publication: Dibyendu Bhattacharya; Soumen Dey; Suman Maji; Kuntal Pal; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7699 - 7701
• a: 13.64 ± 0.005 Å
• b: 18.548 ± 0.005 Å
• c: 20.75 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5250 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No