Information card for entry 4506881

Structure parameters

• Formula: C23 H22 O
• Calculated formula: C23 H22 O
• SMILES: C1(=O)C(=CC(C=C1C)=C(c1ccc(cc1)C)c1ccc(cc1)C)C
• Title of publication: Isomorphous Crystals by Chloro‒Methyl Exchange in Polymorphic Fuchsones
• Authors of publication: Nath, Naba K.; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5411
• a: 12.869 ± 0.003 Å
• b: 17.255 ± 0.004 Å
• c: 7.96 ± 0.002 Å
• α: 90°
• β: 99.436 ± 0.005°
• γ: 90°
• Cell volume: 1743.6 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No