Information card for entry 2010242

Structure parameters

• Formula: C13 H10 N4 O8
• Calculated formula: C13 H10 N4 O8
• Title of publication: Molecular co-crystals of carboxylic acids. 18. 1:1 Adduct of 1,3,5-trinitrobenzene with 4-aminobenzoic acid
• Authors of publication: Lynch, D.E.; Smith, G.; Byriel, K.A.; Kennard, C.H.L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2079 - 2082
• a: 22.46 ± 0.01 Å
• b: 10.051 ± 0.001 Å
• c: 13.096 ± 0.006 Å
• α: 90°
• β: 90.65 ± 0.03°
• γ: 90°
• Cell volume: 2956.2 ± 1.9 ų
• Cell temperature: 297 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for significantly intense reflections: 2.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No