Information card for entry 4314007

Structure parameters

• Formula: C111 H65 Cl6 Mg N4 O
• Calculated formula: C111 H64 Cl6 Mg N4 O
• 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: 15.3782 ± 0.0004 Å
• b: 20.1494 ± 0.0005 Å
• c: 13.8125 ± 0.0004 Å
• α: 90°
• β: 98.7127 ± 0.0012°
• γ: 90°
• Cell volume: 4230.6 ± 0.2 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7594
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No