Information card for entry 1572912

Structure parameters

• Formula: C28 H37 Cl3 N4 O4
• Calculated formula: C28 H37 Cl3 N4 O4
• SMILES: c1(cc(cc[n+]1O)C)C.n1(=O)c(cc(cc1)C)C.Cl[Cl-]Cl.c1(cc(ccn1=O)C)C.c1(cc(ccn1=O)C)C
• Title of publication: Dichlorine-pyridine <i>N</i>-oxide halogen-bonded complexes.
• Authors of publication: Limberg, Niklas; Rautiainen, J. Mikko; Lundell, Jan; Riedel, Sebastian; Rissanen, Kari; Puttreddy, Rakesh
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 18840 - 18845
• a: 7.3618 ± 0.0017 Å
• b: 8.291 ± 0.002 Å
• c: 13.265 ± 0.003 Å
• α: 85.903 ± 0.009°
• β: 88.725 ± 0.007°
• γ: 66.463 ± 0.008°
• Cell volume: 740.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No