Information card for entry 7225690

Structure parameters

• Formula: C13 H11 Cl2 N O4
• Calculated formula: C13 H11 Cl2 N O4
• SMILES: ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl.[nH+]1cc(cc(c1)C)C
• Title of publication: High resolution X-ray and neutron diffraction studies on molecular complexes of chloranilic acid and lutidines
• Authors of publication: Sovago, Ioana; Thomas, Lynne H.; Adam, Martin S.; Capelli, Silvia C.; Wilson, Chick C.; Farrugia, Louis J.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5697
• a: 11.3192 ± 0.0004 Å
• b: 10.2762 ± 0.0004 Å
• c: 11.7534 ± 0.0004 Å
• α: 90°
• β: 100.198 ± 0.002°
• γ: 90°
• Cell volume: 1345.54 ± 0.08 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No