Information card for entry 1556826

Structure parameters

• Chemical name: triptycene
• Formula: C20 H14
• Calculated formula: C20 H14
• SMILES: C12c3c(C(c4c2cccc4)c2c1cccc2)cccc3
• Title of publication: Yes, one can obtain better quality structures from routine X-ray data collection.
• Authors of publication: Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: Pt 1
• Pages of publication: 61 - 70
• a: 8.1019 ± 0.0013 Å
• b: 8.1922 ± 0.0013 Å
• c: 20.442 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1356.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections: 2.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: neutron
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No