Information card for entry 2006326

Structure parameters

• Chemical name: 4,7-Bis[4'-chlorophenyl]-3,8-dihydro-1,2,5,6-dithiadiazocine
• Formula: C16 H12 Cl2 N2 S2
• Calculated formula: C16 H12 Cl2 N2 S2
• SMILES: S1SCC(=NN=C(C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Title of publication: An Eight-Membered N,N,S,S-Heterocyclic Compound: 4,7-Bis(4-chlorophenyl)-3,8-dihydro-1,2,5,6-dithiadiazocine
• Authors of publication: Beate M. Rymarczyk; Hans Preut; Richard P. Kreher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 931 - 933
• a: 9.826 ± 0.002 Å
• b: 17.899 ± 0.004 Å
• c: 10.307 ± 0.002 Å
• α: 90°
• β: 115.56 ± 0.03°
• γ: 90°
• Cell volume: 1635.3 ± 0.7 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections: 0.177
• Weighted residual factors for significantly intense reflections: 0.1637
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1.166
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No