Information card for entry 2005554

Structure parameters

• Common name: furylbenzothiazol
• Chemical name: 3,4-bis-(2-benzothiazolyl)furan
• Formula: C18 H10 N2 O S2
• Calculated formula: C18 H10 N2 O S2
• SMILES: s1c(nc2c1cccc2)c1cocc1c1sc2c(n1)cccc2
• Title of publication: 3,4-Bis(1,3-benzothiazol-2-yl)furan
• Authors of publication: Mrvos-Sermek, D.; Tralic-Kulenovic, V.; Nagl, A.; Fiser-Jakic, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2541 - 2543
• a: 20.753 ± 0.007 Å
• b: 4.017 ± 0.001 Å
• c: 17.476 ± 0.003 Å
• α: 90°
• β: 93.25 ± 0.02°
• γ: 90°
• Cell volume: 1454.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.1079
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No