Information card for entry 4515927

Structure parameters

• Formula: C34 H24 N2 O7 S2
• Calculated formula: C34 H24 N2 O7 S2
• SMILES: S(c1c(/N=C/C2=C(Oc3ccccc3C2=O)OC)cccc1)Sc1c(/N=C/C2C(=O)c3ccccc3OC=2OC)cccc1.O
• Title of publication: Highly Sensitive Ratiometric Chemosensor and Biomarker for Cyanide Ions in the Aqueous Medium.
• Authors of publication: Lohar, Somenath; Dhara, Koushik; Roy, Priya; Sinha Babu, Santi P.; Chattopadhyay, Pabitra
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 10145 - 10153
• a: 7.3648 ± 0.0004 Å
• b: 12.6013 ± 0.0008 Å
• c: 17.9669 ± 0.001 Å
• α: 71.88 ± 0.004°
• β: 86.822 ± 0.004°
• γ: 86.863 ± 0.004°
• Cell volume: 1581.07 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1792
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.753
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No