Information card for entry 4504532

Structure parameters

• Formula: C27 H15 N3 O9
• Calculated formula: C27 H15 N3 O9
• SMILES: O=C(c1cc(cc(c1)C(=O)c1cccc(N(=O)=O)c1)C(=O)c1cc(N(=O)=O)ccc1)c1cc(N(=O)=O)ccc1
• Title of publication: Lattice Inclusion Complexes Prepared from 1,3,5-Tris(3-nitrobenzoyl)benzene
• Authors of publication: Kumar, V. S. Senthil; Pigge, F. Christopher; Rath, Nigam P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 193
• a: 6.565 ± 0.0002 Å
• b: 12.9681 ± 0.0003 Å
• c: 13.3554 ± 0.0003 Å
• α: 89.03 ± 0.001°
• β: 87.706 ± 0.001°
• γ: 86.816 ± 0.001°
• Cell volume: 1134.23 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No