Information card for entry 7106102

Structure parameters

• Common name: tiazole
• Chemical name: tiazole
• Formula: C22 H21 N5 O2 S
• Calculated formula: C22 H21 N5 O2 S
• SMILES: c1(n(c(c2ccccc2)nn1)/N=C/c1c(=O)oc2c(c1)ccc(c2)N(CC)CC)S
• Title of publication: Rationally designed fluorescence "turn-on" sensor for Cu2+
• Authors of publication: Kyoung Chul Ko; Jia-Sheng Wu; Hyun Jung Kim; Pil Seung Kwon; Jong Wan Kim; Richard A. Bartsch; Jin Yong Lee; Jong Seung Kim
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3165
• a: 9.571 ± 0.0001 Å
• b: 15.534 ± 0.0008 Å
• c: 16.336 ± 0.0006 Å
• α: 90°
• β: 122.09 ± 0.002°
• γ: 90°
• Cell volume: 2057.69 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No