Information card for entry 4506867

Structure parameters

• Formula: C21 H16 Cl2 O
• Calculated formula: C21 H16 Cl2 O
• SMILES: ClC1=CC(C=C(Cl)C1=O)=C(c1ccc(cc1)C)c1ccc(cc1)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: 8.1079 ± 0.0005 Å
• b: 17.6794 ± 0.0012 Å
• c: 12.3042 ± 0.0008 Å
• α: 90°
• β: 107.388 ± 0.001°
• γ: 90°
• Cell volume: 1683.12 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No