Information card for entry 7225669

Structure parameters

• Formula: C20 H20 Cl2 N2 O4
• Calculated formula: C20 H20 Cl2 N2 O4
• SMILES: Cc1c(C)[nH+]ccc1.ClC1=C([O-])C(=O)C(Cl)=C([O-])C1=O.Cc1ccc[nH+]c1C
• 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: 7.6305 ± 0.0002 Å
• b: 8.3081 ± 0.0002 Å
• c: 8.4348 ± 0.0002 Å
• α: 65.839 ± 0.001°
• β: 80.61 ± 0.002°
• γ: 88.28 ± 0.001°
• Cell volume: 480.94 ± 0.02 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: 0.021
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for all reflections included in the refinement: 0.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No