Information card for entry 7059136

Structure parameters

• Common name: Pyrene . 1,3,5-trinitrobenzene
• Chemical name: Pyrene . 1,3,5-trinitrobenzene
• Formula: C22 H13 N3 O6
• Calculated formula: C22 H13 N3 O6
• Title of publication: Influence of molecular width on the thermal expansion in solids
• Authors of publication: Rather, Sumair A.; Saraswatula, Viswanadha G.; Sharada, Durgam; Saha, Binoy K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 44
• Pages of publication: 17146
• a: 6.6469 ± 0.0004 Å
• b: 8.4809 ± 0.0006 Å
• c: 16.2117 ± 0.0012 Å
• α: 93.121 ± 0.006°
• β: 95.577 ± 0.006°
• γ: 101.583 ± 0.006°
• Cell volume: 888.46 ± 0.11 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No