Information card for entry 4506872

Structure parameters

• Formula: C21 H16 Cl2 O
• Calculated formula: C21 H16 Cl2 O
• SMILES: c1(ccc(cc1)Cl)C(=C1C=C(C(=O)C(=C1)C)C)c1ccc(cc1)Cl
• 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: 19.8402 ± 0.0015 Å
• b: 10.8101 ± 0.0008 Å
• c: 7.7823 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1669.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No