Information card for entry 7021120

Structure parameters

• Formula: C9 H8 N3 O5 S V
• Calculated formula: C9 H8 N3 O5 S V
• SMILES: c12c(ccc(c2)O)[N]2=Nc3[n](ccs3)[V]2(=O)(O1)=O.O
• 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: 6.8143 ± 0.0005 Å
• b: 6.8092 ± 0.0004 Å
• c: 12.6802 ± 0.0009 Å
• α: 90°
• β: 92.987 ± 0.003°
• γ: 90°
• Cell volume: 587.56 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No