Information card for entry 2230486

Structure parameters

• Chemical name: 2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile
• Formula: C35 H24 Cl2 N4 O
• Calculated formula: C35 H24 Cl2 N4 O
• SMILES: C([C@H]([C@H](C(=O)[C@@H]([C@@H](C(C#N)C#N)c1ccccc1Cl)c1ccccc1)c1ccccc1)c1ccccc1Cl)(C#N)C#N.C([C@@H]([C@@H](C(=O)[C@H]([C@H](C(C#N)C#N)c1ccccc1Cl)c1ccccc1)c1ccccc1)c1ccccc1Cl)(C#N)C#N
• Title of publication: 2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile
• Authors of publication: Ali, A. Jahubar; Athimoolam, S.; Bahadur, S. Asath; Raja, V. P. Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1407 - o1408
• a: 17.7226 ± 0.0006 Å
• b: 10.6169 ± 0.0003 Å
• c: 20.8491 ± 0.0007 Å
• α: 90°
• β: 113.724 ± 0.002°
• γ: 90°
• Cell volume: 3591.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes