Information card for entry 7247680

Structure parameters

• Chemical name: Pentachloronitrobenzene
• Formula: C6 Cl5 N O2
• Calculated formula: C6 Cl4.9998 N1.0002 O2.0004
• Title of publication: Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation.
• Authors of publication: Gebbia, Jonathan F.; Aristizabal, Andrés Henao; Negrier, Philippe; Aguilà, David; Tamarit, Josep Lluis; Pardo, Luis Carlos
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 44
• Pages of publication: 30553 - 30562
• a: 8.744 ± 0.0012 Å
• b: 8.744 ± 0.0012 Å
• c: 11.068 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 732.86 ± 0.19 ų
• Cell temperature: 200.15 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.72931 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No