Information card for entry 4025440

Structure parameters

• Formula: C106 H74 Cl18 N4 O8
• Calculated formula: C106 H74 Cl18 N4 O8
• SMILES: C1#Cc2cccc(C#CC3(OC)c4c(C(OC)(C#Cc5nc(C#CC6(OC)c7c(C(C#Cc8cccc(C#CC9(OC)c%10c(C(OC)(C#Cc%11nc(C#CC%12(OC)c%13c(C1(OC)c1c%12cccc1)cccc%13)ccc%11)c1c9cccc1)cccc%10)n8)(OC)c1c6cccc1)cccc7)ccc5)c1c3cccc1)cccc4)n2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of Strained Pyridine-Containing Cyclyne via Reductive Aromatization
• Authors of publication: Koji Miki; Michiyasu Fujita; Yuki Inoue; Yoshinori Senda; Toshiyuki Kowada; Kouichi Ohe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3537 - 3540
• a: 9.005 ± 0.003 Å
• b: 16.454 ± 0.005 Å
• c: 17.343 ± 0.005 Å
• α: 78.977 ± 0.01°
• β: 88.847 ± 0.011°
• γ: 87.54 ± 0.01°
• Cell volume: 2519.8 ± 1.4 ų
• Cell temperature: 143.1 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 significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No