Information card for entry 7050662

Structure parameters

• Common name: 1,3,5-tris(4-cyanobenzoyl)benzene)
• Chemical name: 1,3,5-tris(4-cyanobenzoyl)benzene)
• Formula: C30 H15 N3 O3
• Calculated formula: C30 H15 N3 O3
• SMILES: O=C(c1cc(cc(c1)C(=O)c1ccc(cc1)C#N)C(=O)c1ccc(cc1)C#N)c1ccc(cc1)C#N
• Title of publication: Concomitant polymorphism and supramolecular isomerism in 1,3,5-tris(4-cyanobenzoyl)benzene
• Authors of publication: Senthil Kumar, V. S.; Christopher Pigge, F.; Rath, Nigam P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 1554
• a: 7.7072 ± 0.0002 Å
• b: 11.3057 ± 0.0002 Å
• c: 13.7913 ± 0.0003 Å
• α: 73.284 ± 0.001°
• β: 88.422 ± 0.001°
• γ: 83.42 ± 0.001°
• Cell volume: 1143.33 ± 0.04 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No