Information card for entry 2200028

Structure parameters

• Formula: C14 H9 N O2
• Calculated formula: C14 H9 N O2
• SMILES: N(=O)(=O)c1cccc2ccc3ccccc3c12
• Title of publication: 4-Nitrophenanthrene
• Authors of publication: Taylor, Max R.; Thompson, Malcolm J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o9 - o10
• a: 8.061 ± 0.002 Å
• b: 12.449 ± 0.003 Å
• c: 11.132 ± 0.003 Å
• α: 90°
• β: 109.73 ± 0.01°
• γ: 90°
• Cell volume: 1051.5 ± 0.5 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes