Information card for entry 2102625

Structure parameters

• Formula: C7 H5 N3 O6
• Calculated formula: C7 H5 N3 O6
• SMILES: c1(c(c(c(cc1)N(=O)=O)N(=O)=O)N(=O)=O)C
• Title of publication: X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano
• Authors of publication: Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 609 - 620
• a: 7.7 ± 0.002 Å
• b: 8.329 ± 0.002 Å
• c: 8.694 ± 0.002 Å
• α: 87.89 ± 0.01°
• β: 65.1 ± 0.01°
• γ: 67.33 ± 0.01°
• Cell volume: 461.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.1112
• Weighted residual factors for significantly intense reflections: 0.1059
• Goodness-of-fit parameter for all reflections: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No