Information card for entry 7207109

Structure parameters

• Formula: C16 H10 N2 S
• Calculated formula: C16 H10 N2 S
• SMILES: S(c1nc2ccccc2cc1C#N)c1ccccc1
• Title of publication: Strength from weakness: The role of CH…N hydrogen bond in the formation of wave-like topology in crystals of aza-heterocycles
• Authors of publication: Shivakumar, Kota; Vidyasagar, Adiyala; Naidu, Andra; Gonnade, Rajesh G.; Sureshan, Kana M.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 519
• a: 3.9434 ± 0.0011 Å
• b: 21.648 ± 0.006 Å
• c: 14.748 ± 0.004 Å
• α: 90°
• β: 96.449 ± 0.005°
• γ: 90°
• Cell volume: 1251 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No