Information card for entry 4029792

Structure parameters

• Formula: C6 H9 Cl N O4 P
• Calculated formula: C6 H9 Cl N O4 P
• Title of publication: The subtle balance of weak supramolecular interactions: The hierarchy of halogen and hydrogen bonds in haloanilinium and halopyridinium salts.
• Authors of publication: Raatikainen, Kari; Cametti, Massimo; Rissanen, Kari
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2010
• Journal volume: 6
• Pages of publication: 4
• a: 7.8654 ± 0.0002 Å
• b: 9.6441 ± 0.0003 Å
• c: 25.0515 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.27 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No