Information card for entry 7036976

Structure parameters

• Formula: C6 H10 I N S
• Calculated formula: C6 H10 I N S
• SMILES: c1[n+](c(c(C)s1)C)C.[I-]
• 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: 8.5748 ± 0.0002 Å
• b: 7.6434 ± 0.0002 Å
• c: 13.3454 ± 0.0003 Å
• α: 90°
• β: 92.171 ± 0.001°
• γ: 90°
• Cell volume: 874.04 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0243
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No