Information card for entry 4314005

Structure parameters

• Formula: C80 H64 Cl3 N5.33
• Calculated formula: C72.6667 H42 Cl2.02067 N2.66667
• Title of publication: Synthesis and Structural Characterization of Porphyrinic Enediynes: Geometric and Electronic Effects on Thermal and Photochemical Reactivity
• Authors of publication: Tilak Chandra; Brian J. Kraft; John C. Huffman; Jeffrey M. Zaleski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5158 - 5172
• a: 14.962 ± 0.003 Å
• b: 16.981 ± 0.003 Å
• c: 15.52 ± 0.003 Å
• α: 90°
• β: 95.289 ± 0.006°
• γ: 90°
• Cell volume: 3926.4 ± 1.3 ų
• Cell temperature: 82 ± 2 K
• Ambient diffraction temperature: 82 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.1152
• Weighted residual factors for significantly intense reflections: 0.2942
• Weighted residual factors for all reflections included in the refinement: 0.3256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No