Information card for entry 7205041

Structure parameters

• Common name: Complex of TNB and phenonthroline
• Chemical name: 1:1 Molecular Complex of TNB and 1,10-Phenonthroline
• Formula: C18 H11 N5 O6
• Calculated formula: C18 H11 N5 O6
• SMILES: n1cccc2c1c1ncccc1cc2.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: C‒H⋯O hydrogen bonds in molecular complexes of 1,3,5-trinitrobenzene with some N-heterocycles
• Authors of publication: Thallapally, Praveen K.; Katz, A. K.; Carrell, H. L.; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 87
• a: 10.962 ± 0.002 Å
• b: 13.48 ± 0.003 Å
• c: 12.092 ± 0.002 Å
• α: 90°
• β: 108.89 ± 0.03°
• γ: 90°
• Cell volume: 1690.6 ± 0.6 ų
• Cell temperature: 120 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No