Information card for entry 2242718

Structure parameters

• Common name: Chloranilic acid‒ethyleneurea (1/1)
• Chemical name: 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone‒imidazolidin-2-one (1/1)
• Formula: C9 H8 Cl2 N2 O5
• Calculated formula: C9 H8 Cl2 N2 O5
• SMILES: ClC1=C(C(=O)C(=C(C1=O)O)Cl)O.C1(=O)NCCN1
• Title of publication: Crystal structures of two hydrogen-bonded compounds of chloranilic acid‒ethyleneurea (1/1) and chloranilic acid‒hydantoin (1/2)
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1727 - 1730
• a: 5.018 ± 0.0004 Å
• b: 14.6142 ± 0.001 Å
• c: 15.8882 ± 0.0011 Å
• α: 90°
• β: 105.563 ± 0.003°
• γ: 90°
• Cell volume: 1122.43 ± 0.14 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes