Information card for entry 1548713

Structure parameters

• Formula: C28 H28 Cl Fe N4 O4
• Calculated formula: C28 H28 Cl Fe N4 O4
• SMILES: [Fe]123([n]4c5ccc4=C(c4n1c(cc4)C(=c1[n]2c(cc1)C(=c1n3c(=C5CC)cc1)CC)CC)CC)OCl(=O)(=O)=O
• 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: 10.2565 ± 0.0004 Å
• b: 10.9066 ± 0.0009 Å
• c: 12.5276 ± 0.0013 Å
• α: 111.095 ± 0.012°
• β: 96.075 ± 0.008°
• γ: 105.626 ± 0.007°
• Cell volume: 1226.7 ± 0.2 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: 0.0528
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No