Information card for entry 4035304

Structure parameters

• Formula: C23 H22 Cl6 N2 O3
• Calculated formula: C23 H22 Cl6 N2 O3
• Title of publication: Metal-free Annulation at the Ortho- and Bay-Positions of Perylene Bisimide Leading to Lateral π-Extension with Strong NIR Absorption.
• Authors of publication: Regar, Ramprasad; Mishra, Ruchika; Mondal, Pradip Kumar; Sankar, Jeyaraman
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9547 - 9552
• a: 6.463 ± 0.004 Å
• b: 25.511 ± 0.011 Å
• c: 15.188 ± 0.008 Å
• α: 90°
• β: 98.83 ± 0.03°
• γ: 90°
• Cell volume: 2474 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.27
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No