Information card for entry 2234180

Structure parameters

• Chemical name: 4-Nitro-2-[(tricyclo[3.3.1.1^3,7^]decan-1-yliminiumyl)methyl]phenolate
• Formula: C17 H20 N2 O3
• Calculated formula: C17 H20 N2 O3
• SMILES: O=C1C(C=C(N(=O)=O)C=C1)=CNC12CC3CC(CC(C1)C3)C2
• Title of publication: 4-Nitro-2-{[(tricyclo[3.3.1.1^3,7^]decan-1-yl)iminiumyl]methyl}phenolate
• Authors of publication: Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1221
• a: 6.3531 ± 0.0005 Å
• b: 11.0617 ± 0.001 Å
• c: 12.1576 ± 0.0011 Å
• α: 62.995 ± 0.002°
• β: 76.446 ± 0.002°
• γ: 75.487 ± 0.002°
• Cell volume: 729.71 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1158
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes