Information card for entry 2102736

Structure parameters

• Common name: 1,2-dichlorobenzene ortho-dichlorobenzene
• Chemical name: 1,2-dichlorobenzene ortho-dichlorobenzene
• Formula: C6 H4 Cl2
• Calculated formula: C6 H4 Cl2
• SMILES: Clc1c(Cl)cccc1
• Title of publication: Halogen···halogen interactions in pressure-frozen <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers
• Authors of publication: Bujak, Maciej; Dziubek, Kamil; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: 124 - 131
• a: 3.9274 ± 0.0004 Å
• b: 10.5678 ± 0.001 Å
• c: 15.199 ± 0.009 Å
• α: 90°
• β: 96.7 ± 0.02°
• γ: 90°
• Cell volume: 626.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2098
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections included in the refinement: 0.0372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes