Information card for entry 7225689

Structure parameters

• Formula: C20 H20 Cl2 N2 O4
• Calculated formula: C20 H20 Cl2 N2 O4
• SMILES: [O-]C1=C(Cl)C(=O)C([O-])=C(Cl)C1=O.Cc1cc[nH+]cc1C.Cc1cc[nH+]cc1C
• 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: 7.0429 ± 0.0002 Å
• b: 9.3113 ± 0.0002 Å
• c: 14.621 ± 0.0003 Å
• α: 90°
• β: 90.303 ± 0.001°
• γ: 90°
• Cell volume: 958.81 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 2.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No