Information card for entry 2242316

Structure parameters

• Chemical name: 1,3,5-Trinitrobenzene‒1-naphthoic acid‒2-amino-5-nitropyridine (1/1/1)
• Formula: C22 H16 N6 O10
• Calculated formula: C22 H16 N6 O10
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(cccc2ccccc12)C(=O)O.c1(ccc(cn1)N(=O)=O)N
• 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: 7.5365 ± 0.0015 Å
• b: 7.9003 ± 0.0016 Å
• c: 19.153 ± 0.004 Å
• α: 97.58 ± 0.007°
• β: 94.667 ± 0.006°
• γ: 99.547 ± 0.007°
• Cell volume: 1108.5 ± 0.4 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: 0.0837
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes