Information card for entry 7021119

Structure parameters

• Formula: C15 H10 Cl N3 O4
• Calculated formula: C15 H10 Cl N3 O4
• SMILES: Cl(=O)(=O)(=O)[O-].n1nc2[n+](c3ccc4ccccc4c13)cccc2
• 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: 6.449 ± 0.013 Å
• b: 8.009 ± 0.016 Å
• c: 14 ± 0.03 Å
• α: 77.16 ± 0.03°
• β: 84.58 ± 0.03°
• γ: 86.44 ± 0.03°
• Cell volume: 701 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.3088
• Weighted residual factors for all reflections included in the refinement: 0.3247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No