Information card for entry 2311979

Structure parameters

• Chemical name: Pentachloropyridine <i>N</i>-oxide
• Formula: C5 Cl5 N O
• Calculated formula: C5 Cl5 N O
• SMILES: Clc1c(Cl)c(Cl)n(=O)c(Cl)c1Cl
• Title of publication: N-Oxide-N-oxide interactions and Cl...Cl halogen bonds in pentachloropyridine N-oxide: the many-body approach to interactions in the crystal state.
• Authors of publication: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 2
• Pages of publication: 113 - 119
• a: 8.5852 ± 0.0002 Å
• b: 17.0639 ± 0.0004 Å
• c: 5.9883 ± 0.0002 Å
• α: 90°
• β: 106.936 ± 0.003°
• γ: 90°
• Cell volume: 839.22 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0364
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No