Information card for entry 2201392

Structure parameters

• Common name: 1,2,3,4-tetrahydroquinoline 1,3,5-trinitrobenzene adduct
• Chemical name: 1,2,3,4-tetrahydroquinoline‒1,3,5-trinitrobenzene (1:1)
• Formula: C15 H14 N4 O6
• Calculated formula: C15 H14 N4 O6
• Title of publication: The 1:1 adduct of 1,3,5-trinitrobenzene with 1,2,3,4-tetrahydroquinoline
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1130 - o1132
• a: 13.8474 ± 0.0012 Å
• b: 6.883 ± 0.0006 Å
• c: 16.8328 ± 0.0015 Å
• α: 90°
• β: 99.273 ± 0.003°
• γ: 90°
• Cell volume: 1583.4 ± 0.2 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: 0.0695
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes