Information card for entry 7050661

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(c1ccc(C#N)cc1)c1cc(cc(c1)C(=O)c1ccc(cc1)C#N)C(=O)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: 5.9762 ± 0.0002 Å
• b: 13.9047 ± 0.0004 Å
• c: 14.2152 ± 0.0004 Å
• α: 71.79 ± 0.002°
• β: 84.29 ± 0.002°
• γ: 87.967 ± 0.002°
• Cell volume: 1116.51 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No