Information card for entry 7207107

Structure parameters

• Formula: C16 H11 N O S
• Calculated formula: C16 H11 N O S
• SMILES: S(c1nc2ccccc2cc1C=O)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: 13.359 ± 0.003 Å
• b: 11.451 ± 0.003 Å
• c: 9.571 ± 0.002 Å
• α: 90°
• β: 117.517 ± 0.004°
• γ: 90°
• Cell volume: 1298.5 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No