Information card for entry 2210323

Structure parameters

• Chemical name: N-[4-(2-Oxo-2H-chromen-3-yl)-3-phenyl-3H-thiazol-2-ylidene]anilinium bromide methanol solvate
• Formula: C25 H21 Br N2 O3 S
• Calculated formula: C25 H21 Br N2 O3 S
• SMILES: S1C(N(C(=C1)c1c(=O)oc2ccccc2c1)c1ccccc1)=[NH+]c1ccccc1.OC.[Br-]
• Title of publication: <i>N</i>-[4-(2-Oxo-2<i>H</i>-chromen-3-yl)-3-phenyl-3<i>H</i>-thiazol-2-ylidene]anilinium bromide methanol solvate
• Authors of publication: Seethalakshmi, T.; Rajeswar Rao, V.; Vijaya Kumar, P.; Kaliannan, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3771 - o3773
• a: 10.5909 ± 0.0001 Å
• b: 10.9374 ± 0.0001 Å
• c: 11.0418 ± 0.0002 Å
• α: 82.2188 ± 0.0008°
• β: 62.903 ± 0.0006°
• γ: 79.2876 ± 0.0008°
• Cell volume: 1116.93 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes