Information card for entry 7126501

Structure parameters

• Formula: C5.33 H4.44 N0.89 O1.78
• Calculated formula: C5.33333 H4.44444 N0.888889 O1.77778
• Title of publication: A directing group-assisted ruthenium-catalyzed approach to access meta-nitrated phenols.
• Authors of publication: Sasmal, Sheuli; Sinha, Soumya Kumar; Lahiri, Goutam Kumar; Maiti, Debabrata
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 52
• Pages of publication: 7100 - 7103
• a: 8.531 ± 0.0004 Å
• b: 11.1285 ± 0.0005 Å
• c: 12.0481 ± 0.0006 Å
• α: 90°
• β: 110.333 ± 0.005°
• γ: 90°
• Cell volume: 1072.54 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0455
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No