Information card for entry 7111189

Structure parameters

• Common name: 1,3,5-tris(4-hydroxyphenyl)benzene : 1,3,5-trinitrobenzene
• Chemical name: 1:1 molecular complex of 1,3,5-tris(4-hydroxyphenyl)benzene and 1,3,5-trinitrobenzene
• Formula: C30 H21 N3 O9
• Calculated formula: C30 H21 N3 O9
• SMILES: c1c(cc(cc1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O.c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Unusually long cooperative chain of seven hydrogen bonds. An alternative packing type for symmetrical phenols
• Authors of publication: Thallapally, Praveen K.; Katz, Amy K.; Carrell, H. L.; Desiraju, Gautam R.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 344
• a: 14.534 ± 0.003 Å
• b: 6.8663 ± 0.0014 Å
• c: 24.375 ± 0.005 Å
• α: 90°
• β: 91.77 ± 0.03°
• γ: 90°
• Cell volume: 2431.3 ± 0.9 ų
• Cell temperature: 293 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No