Information card for entry 2232465

Structure parameters

• Chemical name: 2,3-dichlorobenzene-1,4-diol 2,3-dichlorocyclohexa-2,5-diene-1,4-dione monohydrate
• Formula: C12 H8 Cl4 O5
• Calculated formula: C12 H8 Cl4 O5
• SMILES: C1(=O)C(=C(Cl)C(=O)C=C1)Cl.c1(O)c(Cl)c(Cl)c(O)cc1.O
• Title of publication: 2,3-Dichloro-1,4-hydroquinone 2,3-dichloro-1,4-benzoquinone monohydrate: a quinhydrone-type 1:1 donor-acceptor [<i>D</i>—<i>A</i>] charge-transfer complex
• Authors of publication: Guégano, Xavier; Hauser, Jürg; Liu, Shi-Xia; Decurtins, Silvio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2967 - o2968
• a: 7.15329 ± 0.00014 Å
• b: 7.19541 ± 0.00015 Å
• c: 27.2811 ± 0.0005 Å
• α: 90°
• β: 92.9738 ± 0.0018°
• γ: 90°
• Cell volume: 1402.29 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes