Information card for entry 2242315

Structure parameters

• Chemical name: 1,3,5-Trinitrobenzene‒2-{(<i>E</i>)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid (1/1)
• Formula: C21 H18 N6 O8
• Calculated formula: C21 H18 N6 O8
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(ccc(cc1)N(C)C)/N=N/c1ccccc1C(=O)O
• 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: 8.55 ± 0.003 Å
• b: 10.437 ± 0.003 Å
• c: 13.072 ± 0.005 Å
• α: 110.689 ± 0.01°
• β: 103.51 ± 0.012°
• γ: 90.73 ± 0.012°
• Cell volume: 1055.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1242
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes