Information card for entry 2100662

Structure parameters

• Common name: 1,2,3-trichloropropane
• Chemical name: 1,2,3-trichloropropane
• Formula: C3 H5 Cl3
• Calculated formula: C3 H5 Cl3
• SMILES: ClCC(Cl)CCl
• Title of publication: Pressure-frozen 1,2,3-trichloropropane
• Authors of publication: Marcin Podsiad{λ}o; Andrzej Katrusiak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: 1071 - 1077
• a: 5.1404 ± 0.001 Å
• b: 11.363 ± 0.002 Å
• c: 9.885 ± 0.002 Å
• α: 90°
• β: 96.21 ± 0.03°
• γ: 90°
• Cell volume: 574 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes