Information card for entry 7021118

Structure parameters

• Formula: C13 H8 Cl N3 O4 S
• Calculated formula: C13 H8 Cl N3 O4 S
• SMILES: Cl(=O)(=O)(=O)[O-].s1c2nnc3c4ccccc4ccc3[n+]2cc1
• Title of publication: Planar triazinium cations from vanadyl-mediated ring cyclizations: the thiazole species for efficient nuclear staining and photocytotoxicity.
• Authors of publication: Prasad, Puja; Khan, Imran; Sasmal, Pijus K.; Koley, Debasis; Kondaiah, Paturu; Chakravarty, Akhil R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 4436 - 4449
• a: 7.9977 ± 0.0003 Å
• b: 17.1647 ± 0.0006 Å
• c: 9.7786 ± 0.0003 Å
• α: 90°
• β: 94.152 ± 0.002°
• γ: 90°
• Cell volume: 1338.86 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No