Information card for entry 2100386

Structure parameters

• Common name: para-nitrophenol
• Chemical name: 4-nitrophenol
• Formula: C6 H5 N O3
• Calculated formula: C6 H5 N O3
• SMILES: N(=O)(=O)c1ccc(O)cc1
• Title of publication: Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol
• Authors of publication: Wójcik, Grażyna; Mossakowska, Izabela
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 143 - 152
• a: 3.678 ± 0.001 Å
• b: 11.091 ± 0.002 Å
• c: 14.627 ± 0.003 Å
• α: 90°
• β: 92.75 ± 0.03°
• γ: 90°
• Cell volume: 596 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No