Information card for entry 4309086

Structure parameters

• Chemical name: 5,10,15,20-tetra(phenylethynyl)porphyrin dication
• Formula: C61.73 H35.27 Cl0.54 F14.2 N4 O9.46
• Calculated formula: C61.732 H35.268 Cl0.536 F14.196 N4 O9.464
• Title of publication: 1H NMR Investigation of High-Spin and Low-Spin Iron(III)meso-Ethynylporphyrins
• Authors of publication: Anna Berlicka; Lechosław Latos-Grażyński; Tadeusz Lis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4522 - 4533
• a: 10.454 ± 0.002 Å
• b: 14.45 ± 0.004 Å
• c: 20.164 ± 0.004 Å
• α: 95.81 ± 0.03°
• β: 97.36 ± 0.03°
• γ: 110.75 ± 0.03°
• Cell volume: 2789.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No