Information card for entry 4304617

Structure parameters

• Formula: C90 H58 Cl19 Fe N8
• Calculated formula: C72 H40 Cl Fe N8
• Title of publication: Iron Tetraanthracenotetraazaporphyrins: Synthesis, Structural Characterization, Ligand Binding Properties, and Unexpected Selectivity of a Bis-"Bowl" Tetraazaporphyrin
• Authors of publication: Jeffrey P. Fitzgerald; Joshua R. Lebenson; Guangbin Wang; Gordon T. Yee; Bruce C. Noll; Roger D. Sommer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4520 - 4530
• a: 13.0455 ± 0.0001 Å
• b: 13.8818 ± 0.0001 Å
• c: 14.8536 ± 0.0002 Å
• α: 104.785 ± 0.001°
• β: 110.18 ± 0.001°
• γ: 102.081 ± 0.001°
• Cell volume: 2306.46 ± 0.05 ų
• Cell temperature: 177 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1093
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2587
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No