Information card for entry 2105578

Structure parameters

• Common name: o-formylbenzoic pseudoanhydride
• Chemical name: bis(1(3H)-isobenzofuranone-3-yl)ether
• Formula: C16 H10 O5
• Calculated formula: C16 H10 O5
• SMILES: O([C@@H]1OC(=O)c2c1cccc2)[C@@H]1OC(=O)c2c1cccc2.O([C@H]1OC(=O)c2c1cccc2)[C@H]1OC(=O)c2c1cccc2
• Title of publication: Pseudoacids. II. 2-Acylbenzoic Acid Derivatives
• Authors of publication: Valente, E. J.; Martin, S. B.; Sullivan, L. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 264 - 276
• a: 15.31 ± 0.02 Å
• b: 6.111 ± 0.012 Å
• c: 28.3 ± 0.05 Å
• α: 90°
• β: 101.61 ± 0.12°
• γ: 90°
• Cell volume: 2594 ± 8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.2084
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections: 0.2821
• Weighted residual factors for significantly intense reflections: 0.1431
• Goodness-of-fit parameter for all reflections: 0.618
• Goodness-of-fit parameter for significantly intense reflections: 1.297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No