Information card for entry 4035978

Structure parameters

• Formula: C37 H32 Cl N3 O4
• Calculated formula: C37 H32 Cl N3 O4
• SMILES: [n+]12/C(=C/C=C/C=C/c3n4ccccc4c(c3c3ccccc3)C)C(=C(c2cccc1)C)c1ccccc1.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Indolizine-Cyanine Dyes: Near Infrared Emissive Cyanine Dyes with Increased Stokes Shifts.
• Authors of publication: Gayton, Jacqueline; Autry, Shane A.; Meador, William; Parkin, Sean R.; Hill, Jr, Glake Alton; Hammer, Nathan I.; Delcamp, Jared H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 687 - 697
• a: 8.4563 ± 0.0002 Å
• b: 23.5963 ± 0.0005 Å
• c: 16.0089 ± 0.0004 Å
• α: 90°
• β: 99.308 ± 0.001°
• γ: 90°
• Cell volume: 3152.31 ± 0.13 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No