Information card for entry 4125706

Structure parameters

• Formula: C13 H8 Cl N O4
• Calculated formula: C13 H8 Cl N O4
• SMILES: c1c(ccc(c1)Cl)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Crystal Engineering of Hand-Twisted Helical Crystals.
• Authors of publication: Saha, Subhankar; Desiraju, Gautam R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1975 - 1983
• a: 3.798 ± 0.003 Å
• b: 11.703 ± 0.009 Å
• c: 27.12 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1205.4 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No