Information card for entry 7218968

Structure parameters

• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: c1(cc(N(=O)=O)ccc1)C(=O)[O-].c1(cc[nH+]cc1)N(C)C
• Title of publication: IR spectroscopy as a probe for C–H⋯X hydrogen bonded supramolecular synthons
• Authors of publication: Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1273
• a: 28.784 ± 0.019 Å
• b: 6.795 ± 0.004 Å
• c: 14.074 ± 0.009 Å
• α: 90°
• β: 94.543 ± 0.009°
• γ: 90°
• Cell volume: 2744 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No