Information card for entry 7036982

Structure parameters

• Formula: C14 H22 I N2 P S2
• Calculated formula: C14 H22 I N2 P S2
• SMILES: [I-].s1c([n+](c(c1C)C)CC)P=C1N(C(=C(S1)C)C)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: 14.6665 ± 0.0007 Å
• b: 10.2797 ± 0.0005 Å
• c: 13.4062 ± 0.0007 Å
• α: 90°
• β: 118.41 ± 0.0018°
• γ: 90°
• Cell volume: 1777.8 ± 0.16 ų
• Cell temperature: 173.19 K
• Ambient diffraction temperature: 173.19 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No