Information card for entry 7054757

Structure parameters

• Formula: C11 H5 Cl4 N3 O2
• Calculated formula: C11 H5 Cl4 N3 O2
• SMILES: Clc1c(Nc2cc(N(=O)=O)ccc2)c(Cl)c(Cl)nc1Cl
• Title of publication: Regiochemistry of nucleophilic substitution of pentachloropyridine with N and O bidentate nucleophiles
• Authors of publication: Poorfreidoni, Alireza; Ranjbar-Karimi, Reza; Kia, Reza
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4398
• a: 7.4698 ± 0.0015 Å
• b: 9.5364 ± 0.0019 Å
• c: 18.73 ± 0.004 Å
• α: 90°
• β: 90.05 ± 0.03°
• γ: 90°
• Cell volume: 1334.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No