Information card for entry 4107147

Structure parameters

• Formula: C10 H10 N2 O4
• Calculated formula: C10 H10 N2 O4
• SMILES: C(=O)([C@@]1(C#N)[C@](C(=O)OC)(CC1)C#N)OC.C(=O)([C@]1(C#N)[C@@](C(=O)OC)(CC1)C#N)OC
• Title of publication: Structure-Mechanochemical Activity Relationships for Cyclobutane Mechanophores
• Authors of publication: Matthew J. Kryger; Alexander M. Munaretto; Jeffrey S. Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18992 - 18998
• a: 11.65 ± 0.0004 Å
• b: 5.8419 ± 0.0003 Å
• c: 15.9102 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1082.82 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No