Information card for entry 2232852

Structure parameters

• Common name: Morpholinium hydrogen chloranilate methanol monosolvate
• Chemical name: Morpholin-1-ium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate methanol monosolvate
• Formula: C11 H15 Cl2 N O6
• Calculated formula: C11 H15 Cl2 N O6
• SMILES: ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.O1CC[NH2+]CC1.OC
• Title of publication: Morpholinium hydrogen chloranilate methanol monosolvate
• Authors of publication: Gotoh, Kazuma; Tahara, Yuki; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3335
• a: 9.11845 ± 0.00017 Å
• b: 9.39881 ± 0.00017 Å
• c: 9.96935 ± 0.00018 Å
• α: 107.809 ± 0.0007°
• β: 107.551 ± 0.0007°
• γ: 110.24 ± 0.0007°
• Cell volume: 679.25 ± 0.02 ų
• Cell temperature: 170 ± 1 K
• Ambient diffraction temperature: 170 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes