Information card for entry 2238554

Structure parameters

• Chemical name: 1,1'-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
• Formula: C35 H58 Br2 N4 O2
• Calculated formula: C35 H58 Br2 N4 O2
• SMILES: [Br-].[Br-].OCC.O.N1(CCC[N+](=C1)CN1CCC[N+](=C1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: 1,1'-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
• Authors of publication: Bian, Huanyu; Yang, Liangru; Yuan, Jinwei; Mao, Pu; Xiao, Yongmei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1377 - o1378
• a: 13.6267 ± 0.0004 Å
• b: 10.3769 ± 0.0002 Å
• c: 26.9387 ± 0.0006 Å
• α: 90°
• β: 91.361 ± 0.002°
• γ: 90°
• Cell volume: 3808.14 ± 0.16 ų
• Cell temperature: 291.15 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes