Information card for entry 2103492

Structure parameters

• Common name: meta-dinitrobenzene
• Chemical name: 1,3-dinitrobenzene
• Formula: C6 H4 N2 O4
• Calculated formula: C6 H4 N2 O4
• SMILES: c1(cc(ccc1)N(=O)=O)N(=O)=O
• Title of publication: Atomic thermal motions studied by variable-temperature X-ray diffraction and related to non-linear optical properties of crystalline <i>meta</i>-di-nitrobenzene
• Authors of publication: Wójcik, Grażyna; Mossakowska, Izabela; Holband, Jolanta; Bartkowiak, Wojciech
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 998 - 1004
• a: 14.052 ± 0.004 Å
• b: 13.224 ± 0.004 Å
• c: 3.714 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 690.1 ± 0.3 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes