Information card for entry 4031540

Structure parameters

• Formula: C30 H15 Cl2 I
• Calculated formula: C30 H15 Cl2 I
• SMILES: C(#CC#CC12c3ccccc3C(c3ccccc13)c1ccccc21)c1c(c(c(cc1)I)Cl)Cl
• Title of publication: Synthesis of Triptycene-Based Molecular Rotors for Langmuir-Blodgett Monolayers.
• Authors of publication: Kaleta, Jiří; Kaletová, Eva; Císařová, Ivana; Teat, Simon J.; Michl, Josef
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10134 - 10150
• a: 15.5042 ± 0.0002 Å
• b: 13.5571 ± 0.0002 Å
• c: 23.441 ± 0.0004 Å
• α: 90°
• β: 109.255 ± 0.001°
• γ: 90°
• Cell volume: 4651.49 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No