Information card for entry 4035977

Structure parameters

• Formula: C33 H28 Cl N3 O4
• Calculated formula: C33 H28 Cl N3 O4
• SMILES: n12c(c(c(c2cccc1)C)c1ccccc1)C=c1[n+]2ccccc2c(c1c1ccccc1)C.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: 13.2027 ± 0.0004 Å
• b: 8.2361 ± 0.0002 Å
• c: 24.8945 ± 0.0006 Å
• α: 90°
• β: 90.564 ± 0.001°
• γ: 90°
• Cell volume: 2706.87 ± 0.12 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: 0.0539
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No