Information card for entry 2238524

Structure parameters

• Common name: Bis(triethylammonium) chloranilate
• Chemical name: Bis(triethylammonium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
• Formula: C18 H32 Cl2 N2 O4
• Calculated formula: C18 H32 Cl2 N2 O4
• SMILES: C1([O-])=C(Cl)C(=O)C([O-])=C(C1=O)Cl.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC
• Title of publication: Bis(triethylammonium) chloranilate
• Authors of publication: Gotoh, Kazuma; Maruyama, Shinpei; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1400
• a: 7.7347 ± 0.0005 Å
• b: 8.5151 ± 0.0008 Å
• c: 9.3913 ± 0.0007 Å
• α: 64.388 ± 0.004°
• β: 68.435 ± 0.003°
• γ: 79.06 ± 0.005°
• Cell volume: 518.36 ± 0.07 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes