Information card for entry 2009161

Structure parameters

• Chemical name: Chloro-(meso-tetrapropylporphyrinato)-iron(III)
• Formula: C32 H36 Cl Fe N4
• Calculated formula: C32 H36 Cl Fe N4
• SMILES: [Fe]123(Cl)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)CCC)cc2)CCC)cc3)CCC)cc6)CCC
• Title of publication: Chloro(<i>meso</i>-tetrapropylporphyrinato)iron(III)
• Authors of publication: Ohgo, Yoshiki; Ikeue, Takahisa; Nakamura, Mikio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1817 - 1819
• a: 13.142 ± 0.01 Å
• b: 15.479 ± 0.008 Å
• c: 14.712 ± 0.006 Å
• α: 90°
• β: 109.83 ± 0.04°
• γ: 90°
• Cell volume: 2815 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No