Information card for entry 7036981

Structure parameters

• Formula: C18 H18 N2 S2
• Calculated formula: C18 H18 N2 S2
• SMILES: C/1(=C2/N(c3c(cccc3)S2)CC)N(c2c(cccc2)S1)CC
• Title of publication: A simple route to phosphamethine cyanines from S,N-heterocyclic carbenes.
• Authors of publication: Binder, Justin F.; Corrente, Andrea M.; Macdonald, Charles L. B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2138 - 2147
• a: 8.4609 ± 0.001 Å
• b: 9.3845 ± 0.0011 Å
• c: 20.267 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1609.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No