Information card for entry 1548714

Structure parameters

• Formula: C32 H36 Cl Fe N4 O4
• Calculated formula: C32 H36 Cl Fe N4 O4
• SMILES: [Fe]123(OCl(=O)(=O)=O)n4c5=C(CCC)c6[n]3c(=C(CCC)c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)CCC)CCC)cc6
• Title of publication: Effect of the Ruffled Porphyrin Ring on Electronic Structures: Structure and Characterization of [Fe(TalkylP)(OClO3)] and [Fe(TPrP)(THF)2]ClO4 (alkyl = Ethyl, Et and n-Propyl, Pr)
• Authors of publication: Ming Li; Allen G. Oliver; Teresa J. Neal; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Journal of Porphyrins and Phthalocyanines
• Year of publication: 2013
• Journal volume: 17
• Pages of publication: 118 - 124
• a: 10.8344 ± 0.001 Å
• b: 11.889 ± 0.002 Å
• c: 12.0571 ± 0.0009 Å
• α: 88.145 ± 0.011°
• β: 80.165 ± 0.011°
• γ: 72.371 ± 0.01°
• Cell volume: 1458.1 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No