Information card for entry 4313415

Structure parameters

• Common name: Ni(II) octa-(3-thienyl)tetraphenylporphyrin
• Chemical name: Ni(II) 5,10,15,20-tetraphenyl-2,3,7,8,12,13-17,18-octakis(3- thienyl)porphyrin
• Formula: C78.46 H43.92 Cl7.71 N4 Ni S8
• Calculated formula: C78.4667 H43.9 Cl7.518 N4 Ni S7.96667
• 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: 23.1924 ± 0.0015 Å
• b: 23.1924 ± 0.0015 Å
• c: 82.412 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 44328 ± 6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.3086
• Weighted residual factors for all reflections included in the refinement: 0.3495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No