Information card for entry 7101400

Structure parameters

• Formula: C52 H41 Cl4 N5 O2
• Calculated formula: C52 H41 Cl4 N5 O2
• Title of publication: Benzoporphyrins via olefin ring-closure metathesis methodology
• Authors of publication: K.Smith; Lijuan Jiao.; Erhong Hao.; Frank R. Fronczek; M. Graca H. Vincente
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 37
• a: 13.497 ± 0.003 Å
• b: 13.665 ± 0.002 Å
• c: 13.976 ± 0.003 Å
• α: 101.273 ± 0.012°
• β: 92.929 ± 0.009°
• γ: 116.774 ± 0.011°
• Cell volume: 2228.2 ± 0.8 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No