Information card for entry 7221874

Structure parameters

• Common name: C5CL5N_250K
• Chemical name: Pentachloropyridine
• Formula: C5 Cl5 N
• Calculated formula: C5 Cl5 N
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c(Cl)n1
• Title of publication: Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction
• Authors of publication: George, Janine; Wang, Ai; Deringer, Volker L.; Wang, Ruimin; Dronskowski, Richard; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 38
• Pages of publication: 7414
• a: 5.3426 ± 0.0015 Å
• b: 5.2051 ± 0.0015 Å
• c: 15.021 ± 0.004 Å
• α: 90°
• β: 100.003 ± 0.006°
• γ: 90°
• Cell volume: 411.4 ± 0.2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No