Information card for entry 4314006

Structure parameters

• Formula: C108 H60 Cu N4
• Calculated formula: C108 H60 Cu N4
• SMILES: [Cu]123[n]4c5=C(c6c(c(c(C(=c7c(c(c(C(=c8c(c(c(=C(c4c(c5C#Cc4ccccc4)C#Cc4ccccc4)c4ccccc4)n18)C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1)[n]27)C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1)n36)C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1
• 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: 11.8599 ± 0.0011 Å
• b: 16.5714 ± 0.0015 Å
• c: 20.8422 ± 0.0019 Å
• α: 72.6031 ± 0.0018°
• β: 76.0432 ± 0.0018°
• γ: 84.034 ± 0.003°
• Cell volume: 3791.2 ± 0.6 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No