Information card for entry 7207110

Structure parameters

• Formula: C11 H8 N2 O
• Calculated formula: C11 H8 N2 O
• SMILES: O(c1nc2ccccc2cc1C#N)C
• 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: 3.989 ± 0.002 Å
• b: 21.214 ± 0.011 Å
• c: 11.076 ± 0.006 Å
• α: 90°
• β: 97.855 ± 0.009°
• γ: 90°
• Cell volume: 928.5 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1519
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.2525
• Weighted residual factors for all reflections included in the refinement: 0.2789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No