Information card for entry 2238505

Structure parameters

• Common name: Bis(4-methoxy-3,4-dihydroquinazolin-1-ium) chloranilate
• Chemical name: Bis(4-methoxy-3,4-dihydroquinazolin-1-ium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
• Formula: C24 H22 Cl2 N4 O6
• Calculated formula: C24 H22 Cl2 N4 O6
• SMILES: C1(=C([O-])C(=O)C(=C([O-])C1=O)Cl)Cl.C1=[NH+]c2c(cccc2)C(N1)OC.C1=[NH+]c2c(C(N1)OC)cccc2
• Title of publication: Bis(4-methoxy-3,4-dihydroquinazolin-1-ium) chloranilate
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1482
• a: 4.9971 ± 0.0004 Å
• b: 8.6363 ± 0.0004 Å
• c: 13.5808 ± 0.0009 Å
• α: 97.869 ± 0.004°
• β: 91.66 ± 0.006°
• γ: 100.968 ± 0.005°
• Cell volume: 569.06 ± 0.07 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0949
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes