Information card for entry 7225672

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+]1c(cc(cc1)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: 5.0687 ± 0.0002 Å
• b: 11.2561 ± 0.0004 Å
• c: 11.6281 ± 0.0003 Å
• α: 96.274 ± 0.002°
• β: 91.96 ± 0.002°
• γ: 90.609 ± 0.001°
• Cell volume: 659 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.9484 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No