Information card for entry 4320336

Structure parameters

• Formula: C59 H52 Fe N4 O2 S
• Calculated formula: C59 H52 Fe N4 O2 S
• SMILES: [Fe]123(n4c5C(=C6NC=C(C36)C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)c1ccccc1)Sc1ccc(cc1)C.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Characterization of Iron N-Confused Porphyrins: Structural Evidences of Agostic Interaction
• Authors of publication: Wan-Chin Chen; Chen-Hsiung Hung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5070 - 5071
• a: 13.4489 ± 0.0015 Å
• b: 13.6169 ± 0.0015 Å
• c: 14.3453 ± 0.0015 Å
• α: 72.921 ± 0.002°
• β: 83.036 ± 0.002°
• γ: 77.615 ± 0.002°
• Cell volume: 2448 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1205
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No