Information card for entry 7051320

Structure parameters

• Formula: C18 H9 N3 O6
• Calculated formula: C18 H9 N3 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.c1(cc(cc(c1)C#C)C#C)C#C
• Title of publication: Weak interactions in crystal engineering—understanding the recognition properties of the nitro group
• Authors of publication: Robinson, James M. A.; Philp, Douglas; Harris, Kenneth D. M.; Kariuki, Benson M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 799
• a: 7.3724 ± 0.001 Å
• b: 14.696 ± 0.003 Å
• c: 15.93 ± 0.002 Å
• α: 90°
• β: 92.334 ± 0.008°
• γ: 90°
• Cell volume: 1724.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections: 0.1695
• Weighted residual factors for significantly intense reflections: 0.1602
• Goodness-of-fit parameter for all reflections: 1.106
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No