Information card for entry 7200747

Structure parameters

• Formula: C18 H21 Cl6 Na5 O22
• Calculated formula: C18 H21 Cl6 Na5 O22
• SMILES: O.C1(=O)C(=C(Cl)C(=O)C([O-])=C1Cl)O.ClC1=C([O-])C(=O)C(Cl)=C([O-])C1=O.ClC1=C([O-])C(=O)C(Cl)=C([O-])C1=O.[Na+].O.O.O.[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O
• Title of publication: π-Stacking of quinoid rings in crystals of alkali diaqua hydrogen chloranilates
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka; Meden, Anton
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1407
• a: 10.8727 ± 0.0001 Å
• b: 12.9973 ± 0.0001 Å
• c: 13.3899 ± 0.0002 Å
• α: 67.094 ± 0.001°
• β: 66.528 ± 0.001°
• γ: 74.359 ± 0.001°
• Cell volume: 1584 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No