Information card for entry 2242314

Structure parameters

• Chemical name: 1,3,5-Trinitrobenzene–9-bromoanthracene (1/1)
• Formula: C20 H12 Br N3 O6
• Calculated formula: C20 H12 Br N3 O6
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(c2ccccc2cc2ccccc12)Br
• Title of publication: Binary and ternary charge-transfer complexes using 1,3,5-trinitrobenzene
• Authors of publication: Hill, Tania; Levendis, Demetrius C.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 113 - 118
• a: 7.0928 ± 0.0002 Å
• b: 9.7701 ± 0.0003 Å
• c: 27.0563 ± 0.0007 Å
• α: 90°
• β: 100.674 ± 0.001°
• γ: 90°
• Cell volume: 1842.49 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes