Information card for entry 2311219

Structure parameters

• Chemical name: 2-((1<i>E</i>)-1-{2-[(2<i>Z</i>)-4-(4-Bromophenyl)-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethyl)pyridin-1-ium bromide monohydrate
• Formula: C22 H20 Br2 N4 O S
• Calculated formula: C22 H20 Br2 N4 O S
• SMILES: Brc1ccc(cc1)C1N(/C(SC=1)=N/N=C(C)/c1[nH+]cccc1)c1ccccc1.[Br-].O
• Title of publication: 2-((1E)-1-{2-[(2Z)-4-(4-Bromo-phen-yl)-3-phenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)pyridin-1-ium bromide monohydrate.
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abd El-Alaziz, Ahmed T; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 3
• Pages of publication: o328 - 9
• a: 5.5768 ± 0.0006 Å
• b: 9.2288 ± 0.0009 Å
• c: 22.574 ± 0.002 Å
• α: 85.974 ± 0.001°
• β: 84.438 ± 0.001°
• γ: 79 ± 0.001°
• Cell volume: 1133.51 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No