Information card for entry 1548715

Structure parameters

• Formula: C44 H60 Cl Fe N4 O7
• Calculated formula: C44 H60 Cl Fe N4 O7
• SMILES: [Fe]123([O]4CCCC4)([O]4CCCC4)[n]4c5=C(CCC)c6n3c(cc6)C(=c3[n]2c(C(=c2n1c(=C(CCC)c4cc5)cc2)CCC)cc3)CCC.Cl(=O)(=O)(=O)[O-].O1CCCC1
• 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: 23.085 ± 0.002 Å
• b: 18.8929 ± 0.0005 Å
• c: 9.484 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4136.4 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No