Information card for entry 7034077

Structure parameters

• Formula: C12 H8 N2 O2 S
• Calculated formula: C12 H8 N2 O2 S
• SMILES: s1cc(nc1N)c1c(=O)oc2ccccc2c1
• Title of publication: A new selective chromogenic and turn-on fluorogenic probe for copper(ii) in solution and vero cells: recognition of sulphide by [CuL].
• Authors of publication: Mahapatra, Ajit Kumar; Mondal, Sanchita; Manna, Saikat Kumar; Maiti, Kalipada; Maji, Rajkishor; Uddin, Md Raihan; Mandal, Sukhendu; Sarkar, Deblina; Mondal, Tapan Kumar; Maiti, Dilip Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6490 - 6501
• a: 4.8213 ± 0.0004 Å
• b: 14.2939 ± 0.0012 Å
• c: 15.8175 ± 0.0014 Å
• α: 90°
• β: 93.892 ± 0.0018°
• γ: 90°
• Cell volume: 1087.55 ± 0.16 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.0397
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No