Information card for entry 2243052

Structure parameters

• Chemical name: 1,4-Bis(4-methoxyphenyl)-3<i>a</i>-methyltetrahydroimidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3<i>H</i>)-dithione
• Formula: C19 H20 N4 O2 S2
• Calculated formula: C19 H20 N4 O2 S2
• SMILES: S=C1N(c2ccc(OC)cc2)[C@@H]2NC(=S)N(c3ccc(OC)cc3)[C@@]2(N1)C.S=C1N(c2ccc(OC)cc2)[C@H]2NC(=S)N(c3ccc(OC)cc3)[C@]2(N1)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of a new dithioglycoluril: 1,4-bis(4-methoxyphenyl)-3<i>a</i>-methyltetrahydroimidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3<i>H</i>)-dithione
• Authors of publication: Asegbeloyin, Jonnie N.; Ifeanyieze, Kenechukwu J.; Okpareke, Obinna C.; Oyeka, Ebube E.; Groutso, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1297 - 1300
• a: 13.1955 ± 0.0003 Å
• b: 10.0157 ± 0.0002 Å
• c: 14.5476 ± 0.0003 Å
• α: 90°
• β: 98.329 ± 0.002°
• γ: 90°
• Cell volume: 1902.36 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0559
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes