Information card for entry 2207926

Structure parameters

• Chemical name: dibenzyl 2,2'-(propane-1,3-diyldiimino)bis(cyclopent-1-ene-1-carbodithioate)
• Formula: C29 H34 N2 S4
• Calculated formula: C29 H34 N2 S4
• SMILES: S=C(SCc1ccccc1)C1=C(NCCCNC2=C(CCC2)C(=S)SCc2ccccc2)CCC1
• Title of publication: Intramolecular hydrogen bonding in dibenzyl 2,2'-(propane-1,3-diyldiimino)bis(cyclopent-1-ene-1-carbodithioate)
• Authors of publication: Ricardo R. Contreras; Bernardo Fontal; Isolda Romero; Reinaldo Atencio; Alexander Briceño
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o205 - o208
• a: 7.886 ± 0.0003 Å
• b: 12.427 ± 0.003 Å
• c: 14.752 ± 0.003 Å
• α: 90.62 ± 0.03°
• β: 94.24 ± 0.03°
• γ: 101.25 ± 0.03°
• Cell volume: 1413.6 ± 0.5 ų
• Cell temperature: 298 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes