Information card for entry 2008093

Structure parameters

• Chemical name: 1-(2-nitrophenyl)-4-phenylbutadiyne
• Formula: C16 H9 N O2
• Calculated formula: C16 H9 N O2
• SMILES: O=N(=O)c1c(C#CC#Cc2ccccc2)cccc1
• Title of publication: Interaction between an oxygen and an alkynyl-carbon atom in 1-(2-nitrophenyl)-4-phenylbutadiyne
• Authors of publication: Hanne Skov Bengaard; Sine Larsen; Henning Osholm Sørensen; Kathryn J. Robinson; John D. Wallis
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 106 - 108
• a: 7.532 ± 0.005 Å
• b: 13.278 ± 0.002 Å
• c: 23.7103 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.3 ± 1.6 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.0885
• Goodness-of-fit parameter for all reflections: 3.456
• Goodness-of-fit parameter for significantly intense reflections: 3.572
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No