Information card for entry 4031548

Structure parameters

• Formula: C71.5 H60 O5
• Calculated formula: C71.5 H60 O5
• SMILES: OC(=O)C#CC12c3ccccc3C(c3ccccc13)(c1c2cccc1)C#CC#Cc1ccc(cc1)C#CC#CC12c3ccccc3C(c3ccccc13)c1c2cccc1.O1CCCC1.O1CCCC1.O1CCCC1.CCCCC
• 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: 8.1007 ± 0.0007 Å
• b: 15.4383 ± 0.0014 Å
• c: 22.617 ± 0.002 Å
• α: 97.056 ± 0.007°
• β: 92.982 ± 0.006°
• γ: 100.618 ± 0.007°
• Cell volume: 2750.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1384
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2689
• Weighted residual factors for all reflections included in the refinement: 0.303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No