Information card for entry 2102627

Structure parameters

• Formula: C9 H10 N2 O3
• Calculated formula: C9 H10 N2 O3
• SMILES: N(=O)(=O)c1c(NC(=O)C)ccc(C)c1
• 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: 10.43 ± 0.002 Å
• b: 9.991 ± 0.002 Å
• c: 9.574 ± 0.002 Å
• α: 90°
• β: 99.51 ± 0.01°
• γ: 90°
• Cell volume: 984 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1573
• Weighted residual factors for significantly intense reflections: 0.135
• Goodness-of-fit parameter for all reflections: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No