Information card for entry 7115159

Structure parameters

• Formula: C52 H36 Cl8 N12 O20 Zn
• Calculated formula: C52 H22 Cl8 N12 O20 Zn
• Title of publication: A new general method for selective β-polynitration of porphyrins; preparation and redox properties of Zn-porphyrins bearing one through to eight β-nitro substituents and X-ray structure of the first Zn β-pernitro porphyrin
• Authors of publication: Palacio, Magali; Mansuy-Mouries, Virginie; Loire, Guillaume; Le Barch-Ozette, Karine; Leduc, Philippe; Battioni, Pierrette; Mansuy, Daniel; Barkigia, Kathleen M.; Fajer, Jack
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1907
• a: 11.792 ± 0.003 Å
• b: 11.993 ± 0.002 Å
• c: 12.279 ± 0.004 Å
• α: 106.04 ± 0.02°
• β: 90.24 ± 0.03°
• γ: 106.87 ± 0.03°
• Cell volume: 1590.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2087
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections: 0.3169
• Weighted residual factors for significantly intense reflections: 0.2343
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No