Information card for entry 7036977

Structure parameters

• Formula: C7 H12 I N S
• Calculated formula: C7 H12 I N S
• SMILES: c1[n+](c(c(s1)C)C)CC.[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: 7.2083 ± 0.001 Å
• b: 8.0237 ± 0.0011 Å
• c: 8.88 ± 0.0012 Å
• α: 78.772 ± 0.001°
• β: 82.519 ± 0.001°
• γ: 73.702 ± 0.001°
• Cell volume: 481.96 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No