Information card for entry 2311462

Structure parameters

• Chemical name: Hexamethylenetetraminium hydrogen bis(2-chloro-4-nitro-benzoate)
• Formula: C20 H20 Cl2 N6 O8
• Calculated formula: C20 H20 Cl2 N6 O8
• Title of publication: Stoichiometric and polymorphic salts of hexa-methyl-ene-tetra-minium and 2-chloro-4-nitro-benzoate.
• Authors of publication: Lemmerer, Andreas; Motlaung, Xolani
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1630 - 1635
• a: 8.2777 ± 0.0002 Å
• b: 19.7942 ± 0.0005 Å
• c: 13.5331 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2217.4 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No