Information card for entry 7233882

Structure parameters

• Formula: C41 H33 Cl2 N O4
• Calculated formula: C41 H33 Cl2 N O4
• SMILES: Clc1ccc(cc1)c1c(OC)cc2c3c4c5cc(OC)c(c6ccc(Cl)cc6)cc5CCc4c4C(=O)N(C(=O)c4c3CCc2c1)CCC
• Title of publication: Tetrahydro[5]helicene-based full-color emission dyes in both solution and solid states: synthesis, structures, photophysical properties and optical waveguide applications
• Authors of publication: Meng Li; Wei Yao; Jun-Dao Chen; Hai-Yan Lu; YongSheng Zhao; Chuan-Feng Chen
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 8373 - 8380
• a: 10.076 ± 0.002 Å
• b: 10.201 ± 0.002 Å
• c: 30.956 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3181.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No