Information card for entry 7106893

Structure parameters

• Common name: 2-mercapto-1,3-di(ethoxycarbonyl)azulene
• Formula: C16 H16 O4 S
• Calculated formula: C16 H16 O4 S
• SMILES: Sc1c(c2cccccc2c1C(=O)OCC)C(=O)OCC
• Title of publication: Ancillary nitrile substituents as convenient IR spectroscopic reporters for self-assembly of mercapto- and isocyanoazulenes on Au(111)
• Authors of publication: Brad M. Neal; Alexander S. Vorushilov; Anna M. DeLarosa; Randall E. Robinson; Cindy L. Berrie; Mikhail V. Barybin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10803
• a: 6.7819 ± 0.001 Å
• b: 9.9518 ± 0.0014 Å
• c: 11.0663 ± 0.0016 Å
• α: 100.453 ± 0.003°
• β: 94.859 ± 0.003°
• γ: 103.049 ± 0.003°
• Cell volume: 709.34 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No