Information card for entry 1556815

Structure parameters

• Common name: 1,4,-dichloro-9,10-dimethylotriptycene
• Chemical name: 1,4,-dichloro-9,10-dimethylotriptycene
• Formula: C22 H16 Cl2
• Calculated formula: C22 H16 Cl2
• SMILES: Clc1c2c(c(Cl)cc1)C1(c3c(C2(c2c1cccc2)C)cccc3)C
• 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: 13.589 ± 0.003 Å
• b: 8.0415 ± 0.0016 Å
• c: 14.943 ± 0.003 Å
• α: 90°
• β: 93.998 ± 0.013°
• γ: 90°
• Cell volume: 1628.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections: 2.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.56
• Diffraction radiation probe: neutron
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No