Information card for entry 1504837

Structure parameters

• Formula: C40 H44 Cl N6 Na O5
• Calculated formula: C37.5 H39.5 Cl N6 Na O5
• SMILES: [Na+].O.N#CC1C(=C\C=C2\C(=C(CC(C2)C(C)(C)C)\C=C\C2=C(\C(=C(C#N)\C#N)OC2(C)C)C#N)Cl)\C(OC=1C(=C=[N-])C#N)(C)C.O.O
• Title of publication: Stable near-infrared anionic polymethine dyes: structure, photophysical, and redox properties.
• Authors of publication: Bouit, Pierre-Antoine; Di Piazza, Emmanuel; Rigaut, Stéphane; Le Guennic, Boris; Aronica, Christophe; Toupet, Loïc; Andraud, Chantal; Maury, Olivier
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 4159 - 4162
• a: 10.986 ± 0.005 Å
• b: 12.668 ± 0.005 Å
• c: 14.858 ± 0.005 Å
• α: 104.097 ± 0.005°
• β: 106.481 ± 0.005°
• γ: 98.75 ± 0.005°
• Cell volume: 1867.9 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1432
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No