Information card for entry 7222450

Structure parameters

• Formula: C6 H5 Cl2 K O6
• Calculated formula: C6 H5 Cl2 K O6
• SMILES: [K]([OH2])[OH2].OC2=C(Cl)C(=O)C(=C(Cl)C2=O)[O-]
• Title of publication: A polar/πmodel of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate
• Authors of publication: Molčanov, Krešimir; Stare, Jernej; Kojić-Prodić, Biserka; Lecomte, Claude; Dahaoui, Slimane; Jelsch, Christian; Wenger, Emmanuel; Šantić, Ana; Zarychta, Bartosz
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 45
• Pages of publication: 8645
• a: 9.986 ± 0.009 Å
• b: 15.21 ± 0.016 Å
• c: 6.35 ± 0.006 Å
• α: 90°
• β: 99.09 ± 0.03°
• γ: 90°
• Cell volume: 952.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0253
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections included in the refinement: 0.0272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No