Information card for entry 2311464

Structure parameters

• Chemical name: Hexamethylenetetraminium 2-chloro-4-nitro-benzoate
• Formula: C13 H16 Cl N5 O4
• Calculated formula: C13 H16 Cl N5 O4
• SMILES: C1[NH+]2CN3CN1CN(C3)C2.c1(c(cc(cc1)N(=O)=O)Cl)C(=O)[O-]
• 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: 12.0663 ± 0.0002 Å
• b: 19.5741 ± 0.0004 Å
• c: 6.6473 ± 0.0001 Å
• α: 90°
• β: 105.82 ± 0.001°
• γ: 90°
• Cell volume: 1510.54 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No