Information card for entry 4032510

Structure parameters

• Common name: triple[5]helicene
• Chemical name: benzo[c]naphtho[2,1-l]phenanthro[3,4-g]chrysene
• Formula: C43 H26 Cl2
• Calculated formula: C43 H26 Cl2
• SMILES: c1cccc2ccc3ccc4c5c6c7ccccc7ccc6ccc5c5c6c7ccccc7ccc6ccc5c4c3c12.C(Cl)Cl
• Title of publication: Synthesis of a Three-Bladed Propeller-Shaped Triple [5]Helicene.
• Authors of publication: Saito, Hiromu; Uchida, Akira; Watanabe, Soichiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5663 - 5668
• a: 11.9417 ± 0.0007 Å
• b: 19.9855 ± 0.0012 Å
• c: 13.5 ± 0.0011 Å
• α: 90°
• β: 114.978 ± 0.001°
• γ: 90°
• Cell volume: 2920.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0835
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No