Information card for entry 2238068

Structure parameters

• Chemical name: Bis(pyridin-2-ylmethyl)ammonium nitrate
• Formula: C12 H14 N4 O3
• Calculated formula: C12 H14 N4 O3
• SMILES: O=N(=O)[O-].[NH2+](Cc1ncccc1)Cc1ncccc1
• Title of publication: Bis(pyridin-2-ylmethyl)ammonium nitrate
• Authors of publication: Abrahams, Abubak'r; van Brecht, Bernardus; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o661
• a: 11.2236 ± 0.0002 Å
• b: 13.4714 ± 0.0004 Å
• c: 16.5303 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2499.34 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes