Information card for entry 2005713

Structure parameters

• Chemical name: 1,2,3,4-Tetraphenyl-5-(4-pyridyl)bicyclo[2.2.1]hept-2-ene-7-one
• Formula: C36 H27 N O
• Calculated formula: C36 H27 N O
• SMILES: n1ccc([C@H]2[C@]3(C(=C([C@@](C2)(C3=O)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1.n1ccc([C@@H]2[C@@]3(C(=C([C@](C2)(C3=O)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
• Title of publication: A Bicyclo[2.2.1]heptenone System
• Authors of publication: Wheeler, K. A.; Carrow, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3183 - 3185
• a: 10.689 ± 0.001 Å
• b: 11.577 ± 0.001 Å
• c: 12.355 ± 0.001 Å
• α: 117.86 ± 0.01°
• β: 94.35 ± 0.01°
• γ: 100.75 ± 0.01°
• Cell volume: 1304.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.149
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No