Information card for entry 2004557

Structure parameters

• Chemical name: 1,3-Dicyclopropyl-2-(1',2',3'-triphenylcyclopropen-3-yl)-propane-1,3-dione
• Formula: C30 H26 O2
• Calculated formula: C30 H26 O2
• SMILES: O=C(C(C1(c2ccccc2)C(=C1c1ccccc1)c1ccccc1)C(=O)C1CC1)C1CC1
• Title of publication: 1,3-Dicyclopropyl-2-(1,2,3-triphenylcyclopropen-3-yl)propane-1,3-dione: a Substituted Cyclopropene with a β-Dicarbonyl Fragment
• Authors of publication: Kopf, J.; Bretzke, C.; Domnin, I. N.; Plotkin, V. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 722 - 724
• a: 9.001 ± 0.001 Å
• b: 10.321 ± 0.001 Å
• c: 25.121 ± 0.002 Å
• α: 90°
• β: 94.85 ± 0.01°
• γ: 90°
• Cell volume: 2325.4 ± 0.4 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.1397
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No