Information card for entry 2009626

Structure parameters

• Chemical name: 4,5:9,10-Dibenzo-1,7-dichloro-1,7-(14-chloromethanonitrilo) tetracyclo[5.5.2.0.^2,6^0^8,12^]tetradec-13-ene
• Formula: C21 H16 Cl3 N
• Calculated formula: C21 H16 Cl3 N
• SMILES: ClC1=N[C@]2(Cl)[C@H]3[C@@H]([C@@]1(Cl)[C@H]1[C@@H]2Cc2c1cccc2)c1ccccc1C3
• Title of publication: 4,5:9,10-Dibenzo-1,7-dichloro-1,7-(14-chloromethanonitrilo)tetracyclo[5.5.2.0^2,6^.0^8,12^]tetradec-13-ene, a 2:1 Diels‒Alder cycloaddition product of indene and 3,5,6-trichloro-1,2,4-triazine
• Authors of publication: Barlow, M. G.; Pritchard, R. G.; Sibous, L.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 552 - 553
• a: 8.637 ± 0.002 Å
• b: 14.976 ± 0.003 Å
• c: 13.714 ± 0.003 Å
• α: 90°
• β: 94.39 ± 0.02°
• γ: 90°
• Cell volume: 1768.7 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0494
• Goodness-of-fit parameter for significantly intense reflections: 1.627
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No