Information card for entry 2300682

Structure parameters

• Formula: C14 H10 N2 O4
• Calculated formula: C14 H10 N2 O4
• SMILES: O=C1C(O)=C([O-])C1=O.[nH+]1ccc(c2ccncc2)cc1
• Title of publication: An electric field cell for performing <i>in situ</i> single-crystal synchrotron X-ray diffraction
• Authors of publication: Saunders, Lucy K.; Yeung, Hamish H.-M.; Warren, Mark R.; Smith, Peter; Gurney, Stuart; Dodsworth, Stephen F.; Vitorica-Yrezabal, Inigo J.; Wilcox, Adrian; Hathaway, Paul V.; Preece, Geoff; Roberts, Paul; Barnett, Sarah A.; Allan, David R.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2021
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 1349 - 1359
• a: 3.7999 ± 0.0003 Å
• b: 11.2238 ± 0.0006 Å
• c: 27.4932 ± 0.0014 Å
• α: 90°
• β: 92.277 ± 0.006°
• γ: 90°
• Cell volume: 1171.64 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.534 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes