Information card for entry 4500647

Structure parameters

• Common name: 2,5-dichloro 1,4-benzoquinone
• Formula: C6 H2 Cl2 O2
• Calculated formula: C6 H2 Cl2 O2
• SMILES: C1(=CC(=O)C(=CC1=O)Cl)Cl
• Title of publication: Halogen Bonding in 2,5-Dichloro-1,4-benzoquinone: Insights from Experimental and Theoretical Charge Density Analysis
• Authors of publication: Hathwar, Venkatesha R.; Gonnade, Rajesh G.; Munshi, Parthapratim; Bhadbhade, Mohan M.; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1855
• a: 6.0187 ± 0.0003 Å
• b: 5.3451 ± 0.0003 Å
• c: 9.9651 ± 0.0004 Å
• α: 90°
• β: 92.604 ± 0.002°
• γ: 90°
• Cell volume: 320.25 ± 0.03 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0116
• Weighted residual factors for all reflections included in the refinement: 0.016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No