Information card for entry 7225692

Structure parameters

• Formula: C20 H28 Cl2 N2 O8
• Calculated formula: C20 H28 Cl2 N2 O8
• SMILES: Cc1cc[nH+]c(c1)C.ClC1=C([O-])C(=O)C(Cl)=C([O-])C1=O.O.O.Cc1cc[nH+]c(C)c1.O.O
• 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: 7.9413 ± 0.0003 Å
• b: 8.901 ± 0.0004 Å
• c: 9.0838 ± 0.0003 Å
• α: 71.31 ± 0.002°
• β: 70.358 ± 0.001°
• γ: 76.061 ± 0.002°
• Cell volume: 566.42 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No