Information card for entry 7712178

Structure parameters

• Formula: C15 H12 F3 N8 O3 P S
• Calculated formula: C15 H12 F3 N8 O3 P S
• SMILES: P(=C1N(C(=C(N1C)C#N)C#N)C)c1n(c(c([n+]1C)C#N)C#N)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A remarkably stable acyclic phosphamethine cyanine dye.
• Authors of publication: Dionisi, Erica M.; Binder, Justin F.; LaFortune, James H. W.; Macdonald, Charles L. B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2448 - 2454
• a: 10.8578 ± 0.0005 Å
• b: 10.3183 ± 0.0005 Å
• c: 18.2063 ± 0.0009 Å
• α: 90°
• β: 90.357 ± 0.002°
• γ: 90°
• Cell volume: 2039.69 ± 0.17 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No