Information card for entry 1506027

Structure parameters

• Formula: C50 H33 Cl3
• Calculated formula: C50 H33 Cl3
• SMILES: c12ccccc1C1c3ccccc3C2(c2c1cccc2)C#Cc1ccc(cc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Improved physical properties and rotational dynamics in a molecular gyroscope with an asymmetric stator structure.
• Authors of publication: Karlen, Steven D.; Godinez, Carlos E.; Garcia-Garibay, Miguel A
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3417 - 3420
• a: 8.046 ± 0.0014 Å
• b: 14.953 ± 0.003 Å
• c: 16.805 ± 0.003 Å
• α: 80.884 ± 0.008°
• β: 76.657 ± 0.008°
• γ: 75.271 ± 0.008°
• Cell volume: 1891.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No