Information card for entry 4313417

Structure parameters

• Chemical name: dication 5,10,15,20-tetra-(4-fluorophenyl)porphyrin, 2(picrate)-, 4.5dichloromethane
• Formula: C108.5 H69 Cl9 F8 N10 O14
• Calculated formula: C108.3 H62 Cl9 F8 N10 O14
• Title of publication: Unusual Aryl-Porphyrin Rotational Barriers in Peripherally Crowded Porphyrins
• Authors of publication: Craig J. Medforth; Raid E. Haddad; Cinzia M. Muzzi; Neal R. Dooley; Laurent Jaquinod; David C. Shyr; Daniel J. Nurco; Marilyn M. Olmstead; Kevin M. Smith; Jian-Guo Ma; John A. Shelnutt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2227 - 2241
• a: 14.708 ± 0.002 Å
• b: 24.506 ± 0.003 Å
• c: 29.129 ± 0.004 Å
• α: 90°
• β: 103.13 ± 0.015°
• γ: 90°
• Cell volume: 10225 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.297
• Weighted residual factors for all reflections included in the refinement: 0.337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No