Information card for entry 7057679

Structure parameters

• Formula: C3 H4 N9 Na O3
• Calculated formula: C3 H4 N9 Na O3
• SMILES: c1(nnn[nH]1)C(=N([O-])=O)c3nnn[nH]3.[Na+].O
• Title of publication: Improving the density and properties of nitrogen-rich scaffolds by the introduction of a C‒NO2 group
• Authors of publication: Zhao, Gang; He, Chunlin; Gao, Haixiang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 16162
• a: 8.361 ± 0.0011 Å
• b: 15.124 ± 0.002 Å
• c: 6.2921 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 795.65 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No