Information card for entry 7062932

Structure parameters

• Formula: C10 H10 N2 O4
• Calculated formula: C10 H10 N2 O4
• Title of publication: Investigating the binding of organic charge transfer co-crystals to human serum albumin by experimental and theoretical methods: spectroscopy, molecular docking and DFT/TD-DFT studies
• Authors of publication: Khan, Ishaat M.; Khan, Arshi; Shakya, Sonam; Osama, Mohammad; Islam, Maidul; Naaz, Farha; Ahmad, Musheer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 2527 - 2546
• a: 4.9587 ± 0.0001 Å
• b: 12.6054 ± 0.0003 Å
• c: 16.0639 ± 0.0003 Å
• α: 90°
• β: 96.892 ± 0.002°
• γ: 90°
• Cell volume: 996.84 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0524
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No