Information card for entry 2311227

Structure parameters

• Chemical name: 2-((1<i>E</i>)-1-{2-[(2<i>Z</i>)-3,4-Diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethyl)pyridin-1-ium bromide monohydrate
• Formula: C22 H21 Br N4 O S
• Calculated formula: C22 H21 Br N4 O S
• SMILES: S1C=C(N(/C1=N/N=C(\C)c1[nH+]cccc1)c1ccccc1)c1ccccc1.[Br-].O
• Title of publication: 2-((1E)-1-{2-[(2Z)-3,4-Diphenyl-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: Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Hassan, Alaa A.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 4
• Pages of publication: o478 - 9
• a: 21.889 ± 0.0017 Å
• b: 5.7384 ± 0.0004 Å
• c: 16.6941 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2096.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No