Information card for entry 2236098

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,3- dicarbonitrile
• Formula: C20 H18 Cl N3
• Calculated formula: C20 H18 Cl N3
• SMILES: N#Cc1c(c2ccc(cc2)Cl)c2CCCCCCc2c(c1N)C#N
• Title of publication: 2-Amino-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,3-dicarbonitrile
• Authors of publication: Rajni Swamy, V.; Srinivasan, N.; Ranjith Kumar, R.; Krishnakumar, R.V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2692
• a: 11.3835 ± 0.0009 Å
• b: 16.984 ± 0.0013 Å
• c: 18.4766 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3572.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes