Information card for entry 4314003

Structure parameters

• Formula: C108 H62 N4
• Calculated formula: C108 H62 N4
• SMILES: c1(c2=C(c3nc(=C(c4c(c(c(C(=c5c(c(c(n5)C(=c([nH]2)c1C#Cc1ccccc1)c1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1)[nH]4)C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1)c(c3C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1)C#Cc1ccccc1
• 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: 12.177 ± 0.0012 Å
• b: 12.3303 ± 0.0013 Å
• c: 14.3679 ± 0.0014 Å
• α: 68.685 ± 0.003°
• β: 70.9162 ± 0.0018°
• γ: 72.001 ± 0.003°
• Cell volume: 1854.4 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3553
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No