Information card for entry 4031543

Structure parameters

• Formula: C30 H17 Br
• Calculated formula: C30 H17 Br
• SMILES: Brc1ccc(C#CC#CC23c4ccccc4C(c4ccccc24)c2ccccc32)cc1
• 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: 9.9671 ± 0.0008 Å
• b: 13.0196 ± 0.0013 Å
• c: 17.0747 ± 0.0014 Å
• α: 90°
• β: 104.557 ± 0.004°
• γ: 90°
• Cell volume: 2144.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No