Information card for entry 4102220

Structure parameters

• Formula: C10 H10 N2 O4
• Calculated formula: C10 H10 N2 O4
• SMILES: O(C)C(=O)[C@]1(C#N)CC[C@]1(C#N)C(=O)OC
• Title of publication: Masked Cyanoacrylates Unveiled by Mechanical Force
• Authors of publication: Matthew J. Kryger; Mitchell T. Ong; Susan A. Odom; Nancy R. Sottos; Scott R. White; Todd J. Martinez; Jeffrey S. Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4558 - 4559
• a: 5.9857 ± 0.0009 Å
• b: 9.3466 ± 0.0015 Å
• c: 9.4874 ± 0.0015 Å
• α: 93.652 ± 0.003°
• β: 100.48 ± 0.003°
• γ: 95.083 ± 0.003°
• Cell volume: 518.15 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No