Information card for entry 2016594

Structure parameters

• Common name: 1-chloro-4-nitrobenzene
• Chemical name: 4-chloronitrobenzene
• Formula: C6 H4 Cl N O2
• Calculated formula: C6 H4 Cl N O2
• Title of publication: Orientational disorder in 4-chloronitrobenzene
• Authors of publication: Thomas, Lynne H.; Cole, Jacqueline M.; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o296 - o302
• a: 3.7139 ± 0.0002 Å
• b: 6.6746 ± 0.0005 Å
• c: 13.3712 ± 0.0013 Å
• α: 90°
• β: 95.49 ± 0.03°
• γ: 90°
• Cell volume: 329.94 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No