Information card for entry 4341388

Structure parameters

• Common name: Fe(TPP)Cl
• Chemical name: Chloro(meso-tetraphenylporphyrinato)iron(Ill)
• Formula: C44 H28 Cl Fe N4
• Calculated formula: C44 H28 Cl Fe N4
• Title of publication: Intermolecular interactions in solid-state metalloporphyrins and their impacts on crystal and molecular structures.
• Authors of publication: Hunter, Seth C.; Smith, Brenda A.; Hoffmann, Christina M.; Wang, Xiaoping; Chen, Yu-Sheng; McIntyre, Garry J.; Xue, Zi-Ling
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11552 - 11562
• a: 13.4761 ± 0.0006 Å
• b: 13.4761 ± 0.0006 Å
• c: 9.6889 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1759.56 ± 0.16 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.8388 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No