Information card for entry 4103528

Structure parameters

• Common name: 2,2'-diisocyano-1,1',3,3'-tetraethoxycarbonyl-6,6'-biazulenyl
• Formula: C34 H28 N2 O8
• Calculated formula: C34 H28 N2 O8
• SMILES: C(C)OC(=O)c1c(c(c2ccc(ccc12)c1ccc2c(c(c(c2C(=O)OCC)[N]#C)C(=O)OCC)cc1)C(=O)OCC)[N]#C
• Title of publication: Linear 6,6'-Biazulenyl Framework Featuring Isocyanide Termini: Synthesis, Structure, Redox Behavior, Complexation, and Self-Assembly on Au(111)
• Authors of publication: Tiffany R. Maher; Andrew D. Spaeth; Brad M. Neal; Cindy L. Berrie; Ward H. Thompson; Victor W. Day; Mikhail V. Barybin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15924 - 15926
• a: 17.6562 ± 0.0004 Å
• b: 17.6562 ± 0.0004 Å
• c: 4.5121 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.61 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 118
• Hermann-Mauguin space group symbol: P -4 n 2
• Hall space group symbol: P -4 -2n
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No