Information card for entry 1556407

Structure parameters

• Chemical name: 1-Nitro-4-(1-propyn-1-yl)benzene
• Formula: C9 H7 N O2
• Calculated formula: C9 H7 N O2
• Title of publication: 1-Nitro-4-(1-propyn-1-yl)benzene
• Authors of publication: Campos Fernandez, Cristian Saul; Pineda, Leslie W.; Cabezas Pizarro, Jorge
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 11
• Pages of publication: x191585
• a: 7.3633 ± 0.0013 Å
• b: 12.0641 ± 0.0016 Å
• c: 8.9185 ± 0.0019 Å
• α: 90°
• β: 103.738 ± 0.013°
• γ: 90°
• Cell volume: 769.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes