Information card for entry 2012401

Structure parameters

• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: O=N(=O)c1cccc2c1c1ccccc1CC2
• Title of publication: 4-Nitro-9,10-dihydrophenanthrene and a polymorphic form of 4-nitrophenanthrene
• Authors of publication: Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Yoshimura, Kimihiro; Yagi, Mikio; Higuchi, Jiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1462 - 1464
• a: 8.671 ± 0.0005 Å
• b: 16.4284 ± 0.0008 Å
• c: 7.8287 ± 0.0007 Å
• α: 90°
• β: 92.542 ± 0.006°
• γ: 90°
• Cell volume: 1114.11 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.0928
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes