Information card for entry 4502927

Structure parameters

• Chemical name: 4-nitro-2-[(aminopropyl)methyl]-phenol
• Formula: C10 H14 N2 O3
• Calculated formula: C10 H14 N2 O3
• SMILES: [O-]c1ccc(cc1C[NH2+]CCC)N(=O)=O
• Title of publication: Intermolecular Interactions in the Solid State of Ionic Secondary Mannich Bases
• Authors of publication: Kołodziejczak, Jerzy; Adamczyk-Woźniak, Agnieszka; Hachuła, Barbara; Barys, Maciej; Flakus, Henryk T.; Sporzyński, Andrzej; Koll, Aleksander
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 589
• a: 5.391 ± 0.0003 Å
• b: 9.6335 ± 0.0005 Å
• c: 10.2582 ± 0.0006 Å
• α: 73.516 ± 0.005°
• β: 87.835 ± 0.004°
• γ: 82.886 ± 0.004°
• Cell volume: 506.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No