Information card for entry 1567501

Structure parameters

• Common name: 4-Hexenylthiazole orange iodide monohydrate
• Chemical name: 1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate
• Formula: C24 H27 I N2 O S
• Calculated formula: C24 H27 I N2 O S
• SMILES: [I-].S1/C(N(c2c1cccc2)C)=C\c1c2c([n+](cc1)CCCCC=C)cccc2.O
• Title of publication: 1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate
• Authors of publication: Shank, Nathaniel; Stadler, Andrea L.; Barrett, Sean P.; Padgett, Clifford W.
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 8
• Pages of publication: x220797
• a: 8.478 ± 0.0011 Å
• b: 10.5773 ± 0.0017 Å
• c: 14.5191 ± 0.0019 Å
• α: 95.81 ± 0.012°
• β: 105.762 ± 0.012°
• γ: 110.651 ± 0.014°
• Cell volume: 1144.1 ± 0.3 ų
• Cell temperature: 170.1 ± 0.5 K
• Ambient diffraction temperature: 170.1 ± 0.5 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: 0.1233
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes