Information card for entry 7205997

Structure parameters

• Formula: C8 H9 Cl2 N4 Na O6
• Calculated formula: C8 H9 Cl2 N4 Na O6
• SMILES: ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl.[Na+].O=C(N)N.O=C(N)N
• Title of publication: Face-to-face π-stacking in the multicomponent crystals of chloranilic acid, alkali hydrogenchloranilates, and water
• Authors of publication: Molčanov, Krešimir; Sabljić, Igor; Kojić-Prodić, Biserka
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 4211
• a: 9.8219 ± 0.0002 Å
• b: 7.0831 ± 0.0002 Å
• c: 19.955 ± 0.0004 Å
• α: 90°
• β: 90.85 ± 0.002°
• γ: 90°
• Cell volume: 1388.11 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No