Information card for entry 4345310

Structure parameters

• Formula: C20 H21 N5 O3 S
• Calculated formula: C20 H21 N5 O3 S
• SMILES: S=c1[nH]c2cc(OC)ccc2cc1/C=N/NC(=O)c1ccncc1.O=CN(C)C
• Title of publication: Brightening Quinolineimines by Al(3+) and Subsequent Quenching by PPi/PA in Aqueous Medium: Synthesis, Crystal Structures, Binding Behavior, Theoretical and Cell Imaging Studies.
• Authors of publication: Asthana, Sharad Kumar; Kumar, Ajit; Neeraj, ?; Shweta, ?; Hira, Sumit Kumar; Manna, Partha Pratim; Upadhyay, K. K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3315 - 3323
• a: 15.274 ± 0.0016 Å
• b: 9.4719 ± 0.0005 Å
• c: 15.8031 ± 0.0015 Å
• α: 90°
• β: 116.98 ± 0.013°
• γ: 90°
• Cell volume: 2037.5 ± 0.4 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: 0.089
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No