Information card for entry 4505380

Structure parameters

• Common name: 1,3,5-tris(4-cyanobenzoyl)benzene
• Chemical name: 1,3,5-tris(4-cyanobenzoyl)benzene
• Formula: C33 H21 N3 O4
• Calculated formula: C33 H21 N3 O4
• SMILES: O=C(c1cc(cc(c1)C(=O)c1ccc(cc1)C#N)C(=O)c1ccc(cc1)C#N)c1ccc(cc1)C#N.O=C(C)C
• Title of publication: Polymorphism and Pseudopolymorphism in the Triaroylbenzene Derivative 1,3,5-Tris(4-cyanobenzoyl)benzene
• Authors of publication: Kumar, V. S. Senthil; Pigge, F. Christopher; Rath, Nigam P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1217
• a: 8.7066 ± 0.0004 Å
• b: 11.2103 ± 0.0005 Å
• c: 14.6563 ± 0.0007 Å
• α: 89.465 ± 0.002°
• β: 85.759 ± 0.002°
• γ: 72.136 ± 0.002°
• Cell volume: 1357.68 ± 0.11 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: 0.0913
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No