Information card for entry 2233006

Structure parameters

• Chemical name: 1,2,3,4-Tetrahydro-1,4-methanoanthracene-6,7-dicarbonitrile
• Formula: C17 H12 N2
• Calculated formula: C17 H12 N2
• SMILES: N#Cc1cc2cc3c(cc2cc1C#N)[C@@H]1CC[C@H]3C1
• Title of publication: <i>rac</i>-1,2,3,4-Tetrahydro-1,4-methanoanthracene-6,7-dicarbonitrile
• Authors of publication: Chen, Kew-Yu; Chang, Ming-Jen; Fang, Tzu-Chien; Luo, Ming-Hui; Tsai, Hsing-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3312
• a: 6.1019 ± 0.0004 Å
• b: 10.7078 ± 0.0006 Å
• c: 11.3928 ± 0.0007 Å
• α: 65.173 ± 0.005°
• β: 84.768 ± 0.005°
• γ: 73.9 ± 0.005°
• Cell volume: 648.82 ± 0.08 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes