Information card for entry 7117802

Structure parameters

• Formula: C23 H18 N4 O S
• Calculated formula: C23 H18 N4 O S
• SMILES: N/C(=C(\N=C\c1ccc2ccc3cccc4ccc1c2c34)C#N)C#N.CS(C)=O
• Title of publication: Reusable and specific proton transfer signalling by inorganic cyanide in solution and solid phase
• Authors of publication: Masood Ayoub Kaloo; Jeyaraman Sankar
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14528
• a: 7.387 ± 0.006 Å
• b: 32.39 ± 0.03 Å
• c: 8.251 ± 0.007 Å
• α: 90°
• β: 92.434 ± 0.01°
• γ: 90°
• Cell volume: 1972 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2232
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No