Information card for entry 2204394

Structure parameters

• Chemical name: hexane-1,6-diammonium dipicrate dihydrate
• Formula: C18 H26 N8 O16
• Calculated formula: C18 H26 N8 O16
• SMILES: C(C[NH3+])CCCC[NH3+].c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O.O
• Title of publication: Hexane-1,6-diammonium dipicrate dihydrate
• Authors of publication: Zhi-Dong Lin; Jin-Yu Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1886 - o1888
• a: 7.165 ± 0.001 Å
• b: 8.215 ± 0.002 Å
• c: 11.316 ± 0.002 Å
• α: 101.36 ± 0.03°
• β: 101.31 ± 0.03°
• γ: 92.57 ± 0.03°
• Cell volume: 637.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes