Information card for entry 7220020

Structure parameters

• Chemical name: 1,2,4-trichlorobenzene
• Formula: C6 H3 Cl3
• Calculated formula: C6 H3 Cl3
• SMILES: Clc1c(Cl)cc(Cl)cc1
• Title of publication: Relations between compression and thermal contraction in 1,2,4-trichlorobenzene and melting of trichlorobenzene isomers
• Authors of publication: Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 3446
• a: 3.7998 ± 0.0004 Å
• b: 26.683 ± 0.003 Å
• c: 13.4964 ± 0.0013 Å
• α: 90°
• β: 92.665 ± 0.009°
• γ: 90°
• Cell volume: 1366.9 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 3
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No