Information card for entry 4501077

Structure parameters

• Chemical name: 3-amino-2-chloropyridinium picrate
• Formula: C11 H8 Cl N5 O7
• Calculated formula: C11 H8 Cl N5 O7
• SMILES: Clc1[nH+]cccc1N.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Hydrogen Bonding in Pyridinium Picrates: From Discrete Ion Pairs to 3D Networks
• Authors of publication: Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4110
• a: 7.2883 ± 0.0006 Å
• b: 8.2345 ± 0.0008 Å
• c: 12.1565 ± 0.0012 Å
• α: 97.118 ± 0.008°
• β: 106.61 ± 0.008°
• γ: 91.114 ± 0.007°
• Cell volume: 692.59 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.048
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No