Information card for entry 2240791

Structure parameters

• Common name: Bis(prop-2-yn-1-yl) 5-nitroisophthalate
• Chemical name: Bis(prop-2-yn-1-yl) 5-nitrobenzene-1,3-dicarboxylate
• Formula: C14 H9 N O6
• Calculated formula: C14 H9 N O6
• SMILES: c1(cc(cc(c1)C(=O)OCC#C)C(=O)OCC#C)N(=O)=O
• Title of publication: Crystal structure of bis(prop-2-yn-1-yl) 5-nitroisophthalate
• Authors of publication: Ezhilarasi, K. S.; Selvarani, Sivasamy; Rajakumar, Perumal; Revathi, B. K.; Usha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o435
• a: 6.679 ± 0.005 Å
• b: 11.679 ± 0.005 Å
• c: 16.503 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1287.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.726
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes